4-[5-[1-[bis(dimethylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-[bis(dimethylamino)phosphoryloxymethyl]-2-methylphenoxy]-N,N-dimethylbenzamide;4-[5-[bis(methylamino)phosphorylmethoxy]-2-nitrophenoxy]-N,N-dimethylbenzamide;N,N-dimethyl-4-[5-[(3-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]benzamide;bis(N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide);bis(1-[4-[5-[(1,3-dimethyl-2-oxo-1,3,2λ5-diazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]phenyl]ethanone);methane;2-[[4-nitro-3-(4-prop-1-en-2-ylphenoxy)phenyl]methoxy]-1,3,2λ5-oxazaphosphinane 2-oxide

C181H235N28O55P9 — CID 167663342

About 4-[5-[1-[bis(dimethylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-[bis(dimethylamino)phosphoryloxymethyl]-2-methylphenoxy]-N,N-dimethylbenzamide;4-[5-[bis(methylamino)phosphorylmethoxy]-2-nitrophenoxy]-N,N-dimethylbenzamide;N,N-dimethyl-4-[5-[(3-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]benzamide;bis(N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide);bis(1-[4-[5-[(1,3-dimethyl-2-oxo-1,3,2λ5-diazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]phenyl]ethanone);methane;2-[[4-nitro-3-(4-prop-1-en-2-ylphenoxy)phenyl]methoxy]-1,3,2λ5-oxazaphosphinane 2-oxide

4-[5-[1-[bis(dimethylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-[bis(dimethylamino)phosphoryloxymethyl]-2-methylphenoxy]-N,N-dimethylbenzamide;4-[5-[bis(methylamino)phosphorylmethoxy]-2-nitrophenoxy]-N,N-dimethylbenzamide;N,N-dimethyl-4-[5-[(3-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]benzamide;bis(N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide);bis(1-[4-[5-[(1,3-dimethyl-2-oxo-1,3,2λ5-diazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]phenyl]ethanone);methane;2-[[4-nitro-3-(4-prop-1-en-2-ylphenoxy)phenyl]methoxy]-1,3,2λ5-oxazaphosphinane 2-oxide (PubChem CID 167663342) has the molecular formula C181H235N28O55P9 and a molecular weight of 3961.78 g/mol. Its IUPAC name is 4-[5-[1-[bis(dimethylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-[bis(dimethylamino)phosphoryloxymethyl]-2-methylphenoxy]-N,N-dimethylbenzamide;4-[5-[bis(methylamino)phosphorylmethoxy]-2-nitrophenoxy]-N,N-dimethylbenzamide;N,N-dimethyl-4-[5-[(3-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]benzamide;bis(N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide);bis(1-[4-[5-[(1,3-dimethyl-2-oxo-1,3,2λ5-diazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]phenyl]ethanone);methane;2-[[4-nitro-3-(4-prop-1-en-2-ylphenoxy)phenyl]methoxy]-1,3,2λ5-oxazaphosphinane 2-oxide.

Molecular Properties

• Compound Name: 4-[5-[1-[bis(dimethylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-[bis(dimethylamino)phosphoryloxymethyl]-2-methylphenoxy]-N,N-dimethylbenzamide;4-[5-[bis(methylamino)phosphorylmethoxy]-2-nitrophenoxy]-N,N-dimethylbenzamide;N,N-dimethyl-4-[5-[(3-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]benzamide;bis(N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide);bis(1-[4-[5-[(1,3-dimethyl-2-oxo-1,3,2λ5-diazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]phenyl]ethanone);methane;2-[[4-nitro-3-(4-prop-1-en-2-ylphenoxy)phenyl]methoxy]-1,3,2λ5-oxazaphosphinane 2-oxide
• PubChem CID: 167663342
• Molecular Formula: C181H235N28O55P9
• Molecular Weight: 3961.78 g/mol
• Exact Mass: 3959.41
• IUPAC Name: 4-[5-[1-[bis(dimethylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-[bis(dimethylamino)phosphoryloxymethyl]-2-methylphenoxy]-N,N-dimethylbenzamide;4-[5-[bis(methylamino)phosphorylmethoxy]-2-nitrophenoxy]-N,N-dimethylbenzamide;N,N-dimethyl-4-[5-[(3-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]benzamide;bis(N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide);bis(1-[4-[5-[(1,3-dimethyl-2-oxo-1,3,2λ5-diazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]phenyl]ethanone);methane;2-[[4-nitro-3-(4-prop-1-en-2-ylphenoxy)phenyl]methoxy]-1,3,2λ5-oxazaphosphinane 2-oxide
• SMILES: C.C.C.C.C=C(C)c1ccc(Oc2cc(COP3(=O)NCCCO3)ccc2[N+](=O)[O-])cc1.CC(=O)c1ccc(Oc2cc(COP3(=O)N(C)CCCN3C)ccc2[N+](=O)[O-])cc1.CC(=O)c1ccc(Oc2cc(COP3(=O)N(C)CCCN3C)ccc2[N+](=O)[O-])cc1.CC(OP(=O)(N(C)C)N(C)C)c1ccc([N+](=O)[O-])c(Oc2ccc(C(=O)N(C)C)cc2)c1.CN(C)C(=O)c1ccc(Oc2cc(COP3(=O)NCCCO3)ccc2[N+](=O)[O-])cc1.CN(C)C(=O)c1ccc(Oc2cc(COP3(=O)NCCCO3)ccc2[N+](=O)[O-])cc1.CN(C)C(=O)c1ccc(Oc2cc(COP3(=O)OCCCN3C)ccc2[N+](=O)[O-])cc1.CNP(=O)(COc1ccc([N+](=O)[O-])c(Oc2ccc(C(=O)N(C)C)cc2)c1)NC.Cc1ccc(COP(=O)(N(C)C)N(C)C)cc1Oc1ccc(C(=O)N(C)C)cc1
• InChI: InChI=1S/C21H29N4O6P.C21H30N3O4P.C20H24N3O7P.2C20H24N3O6P.2C19H22N3O7P.C19H21N2O6P.C18H23N4O6P.4CH4/c1-15(31-32(29,23(4)5)24(6)7)17-10-13-19(25(27)28)20(14-17)30-18-11-8-16(9-12-18)21(26)22(2)3;1-16-8-9-17(15-27-29(26,23(4)5)24(6)7)14-20(16)28-19-12-10-18(11-13-19)21(25)22(2)3;1-21(2)20(24)16-6-8-17(9-7-16)30-19-13-15(5-10-18(19)23(25)26)14-29-31(27)22(3)11-4-12-28-31;2*1-15(24)17-6-8-18(9-7-17)29-20-13-16(5-10-19(20)23(25)26)14-28-30(27)21(2)11-4-12-22(30)3;2*1-21(2)19(23)15-5-7-16(8-6-15)29-18-12-14(4-9-17(18)22(24)25)13-28-30(26)20-10-3-11-27-30;1-14(2)16-5-7-17(8-6-16)27-19-12-15(4-9-18(19)21(22)23)13-26-28(24)20-10-3-11-25-28;1-19-29(26,20-2)12-27-15-9-10-16(22(24)25)17(11-15)28-14-7-5-13(6-8-14)18(23)21(3)4;;;;/h8-15H,1-7H3;8-14H,15H2,1-7H3;5-10,13H,4,11-12,14H2,1-3H3;2*5-10,13H,4,11-12,14H2,1-3H3;2*4-9,12H,3,10-11,13H2,1-2H3,(H,20,26);4-9,12H,1,3,10-11,13H2,2H3,(H,20,24);5-11H,12H2,1-4H3,(H2,19,20,26);4*1H4
• InChIKey: SGQGVMDDMZCPDZ-UHFFFAOYSA-N
• XLogP: 39.77
• TPSA: 947.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 55
• Rotatable Bonds: 68
• Heavy Atoms: 273
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3961.78
LogP ≤ 5	39.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	55

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-[bis(dimethylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-[bis(dimethylamino)phosphoryloxymethyl]-2-methylphenoxy]-N,N-dimethylbenzamide;4-[5-[bis(methylamino)phosphorylmethoxy]-2-nitrophenoxy]-N,N-dimethylbenzamide;N,N-dimethyl-4-[5-[(3-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]benzamide;bis(N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide);bis(1-[4-[5-[(1,3-dimethyl-2-oxo-1,3,2λ5-diazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]phenyl]ethanone);methane;2-[[4-nitro-3-(4-prop-1-en-2-ylphenoxy)phenyl]methoxy]-1,3,2λ5-oxazaphosphinane 2-oxide?

The IUPAC name of 4-[5-[1-[bis(dimethylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-[bis(dimethylamino)phosphoryloxymethyl]-2-methylphenoxy]-N,N-dimethylbenzamide;4-[5-[bis(methylamino)phosphorylmethoxy]-2-nitrophenoxy]-N,N-dimethylbenzamide;N,N-dimethyl-4-[5-[(3-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]benzamide;bis(N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide);bis(1-[4-[5-[(1,3-dimethyl-2-oxo-1,3,2λ5-diazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]phenyl]ethanone);methane;2-[[4-nitro-3-(4-prop-1-en-2-ylphenoxy)phenyl]methoxy]-1,3,2λ5-oxazaphosphinane 2-oxide (CID 167663342) is 4-[5-[1-[bis(dimethylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-[bis(dimethylamino)phosphoryloxymethyl]-2-methylphenoxy]-N,N-dimethylbenzamide;4-[5-[bis(methylamino)phosphorylmethoxy]-2-nitrophenoxy]-N,N-dimethylbenzamide;N,N-dimethyl-4-[5-[(3-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]benzamide;bis(N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide);bis(1-[4-[5-[(1,3-dimethyl-2-oxo-1,3,2λ5-diazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]phenyl]ethanone);methane;2-[[4-nitro-3-(4-prop-1-en-2-ylphenoxy)phenyl]methoxy]-1,3,2λ5-oxazaphosphinane 2-oxide.

What is the SMILES notation for 4-[5-[1-[bis(dimethylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-[bis(dimethylamino)phosphoryloxymethyl]-2-methylphenoxy]-N,N-dimethylbenzamide;4-[5-[bis(methylamino)phosphorylmethoxy]-2-nitrophenoxy]-N,N-dimethylbenzamide;N,N-dimethyl-4-[5-[(3-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]benzamide;bis(N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide);bis(1-[4-[5-[(1,3-dimethyl-2-oxo-1,3,2λ5-diazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]phenyl]ethanone);methane;2-[[4-nitro-3-(4-prop-1-en-2-ylphenoxy)phenyl]methoxy]-1,3,2λ5-oxazaphosphinane 2-oxide?

The canonical SMILES for 4-[5-[1-[bis(dimethylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-[bis(dimethylamino)phosphoryloxymethyl]-2-methylphenoxy]-N,N-dimethylbenzamide;4-[5-[bis(methylamino)phosphorylmethoxy]-2-nitrophenoxy]-N,N-dimethylbenzamide;N,N-dimethyl-4-[5-[(3-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]benzamide;bis(N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide);bis(1-[4-[5-[(1,3-dimethyl-2-oxo-1,3,2λ5-diazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]phenyl]ethanone);methane;2-[[4-nitro-3-(4-prop-1-en-2-ylphenoxy)phenyl]methoxy]-1,3,2λ5-oxazaphosphinane 2-oxide is C.C.C.C.C=C(C)c1ccc(Oc2cc(COP3(=O)NCCCO3)ccc2[N+](=O)[O-])cc1.CC(=O)c1ccc(Oc2cc(COP3(=O)N(C)CCCN3C)ccc2[N+](=O)[O-])cc1.CC(=O)c1ccc(Oc2cc(COP3(=O)N(C)CCCN3C)ccc2[N+](=O)[O-])cc1.CC(OP(=O)(N(C)C)N(C)C)c1ccc([N+](=O)[O-])c(Oc2ccc(C(=O)N(C)C)cc2)c1.CN(C)C(=O)c1ccc(Oc2cc(COP3(=O)NCCCO3)ccc2[N+](=O)[O-])cc1.CN(C)C(=O)c1ccc(Oc2cc(COP3(=O)NCCCO3)ccc2[N+](=O)[O-])cc1.CN(C)C(=O)c1ccc(Oc2cc(COP3(=O)OCCCN3C)ccc2[N+](=O)[O-])cc1.CNP(=O)(COc1ccc([N+](=O)[O-])c(Oc2ccc(C(=O)N(C)C)cc2)c1)NC.Cc1ccc(COP(=O)(N(C)C)N(C)C)cc1Oc1ccc(C(=O)N(C)C)cc1.

What is the InChIKey of 4-[5-[1-[bis(dimethylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-[bis(dimethylamino)phosphoryloxymethyl]-2-methylphenoxy]-N,N-dimethylbenzamide;4-[5-[bis(methylamino)phosphorylmethoxy]-2-nitrophenoxy]-N,N-dimethylbenzamide;N,N-dimethyl-4-[5-[(3-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]benzamide;bis(N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide);bis(1-[4-[5-[(1,3-dimethyl-2-oxo-1,3,2λ5-diazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]phenyl]ethanone);methane;2-[[4-nitro-3-(4-prop-1-en-2-ylphenoxy)phenyl]methoxy]-1,3,2λ5-oxazaphosphinane 2-oxide?

The InChIKey is SGQGVMDDMZCPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N4O6P.C21H30N3O4P.C20H24N3O7P.2C20H24N3O6P.2C19H22N3O7P.C19H21N2O6P.C18H23N4O6P.4CH4/c1-15(31-32(29,23(4)5)24(6)7)17-10-13-19(25(27)28)20(14-17)30-18-11-8-16(9-12-18)21(26)22(2)3;1-16-8-9-17(15-27-29(26,23(4)5)24(6)7)14-20(16)28-19-12-10-18(11-13-19)21(25)22(2)3;1-21(2)20(24)16-6-8-17(9-7-16)30-19-13-15(5-10-18(19)23(25)26)14-29-31(27)22(3)11-4-12-28-31;2*1-15(24)17-6-8-18(9-7-17)29-20-13-16(5-10-19(20)23(25)26)14-28-30(27)21(2)11-4-12-22(30)3;2*1-21(2)19(23)15-5-7-16(8-6-15)29-18-12-14(4-9-17(18)22(24)25)13-28-30(26)20-10-3-11-27-30;1-14(2)16-5-7-17(8-6-16)27-19-12-15(4-9-18(19)21(22)23)13-26-28(24)20-10-3-11-25-28;1-19-29(26,20-2)12-27-15-9-10-16(22(24)25)17(11-15)28-14-7-5-13(6-8-14)18(23)21(3)4;;;;/h8-15H,1-7H3;8-14H,15H2,1-7H3;5-10,13H,4,11-12,14H2,1-3H3;2*5-10,13H,4,11-12,14H2,1-3H3;2*4-9,12H,3,10-11,13H2,1-2H3,(H,20,26);4-9,12H,1,3,10-11,13H2,2H3,(H,20,24);5-11H,12H2,1-4H3,(H2,19,20,26);4*1H4.

What are the key properties of 4-[5-[1-[bis(dimethylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-[bis(dimethylamino)phosphoryloxymethyl]-2-methylphenoxy]-N,N-dimethylbenzamide;4-[5-[bis(methylamino)phosphorylmethoxy]-2-nitrophenoxy]-N,N-dimethylbenzamide;N,N-dimethyl-4-[5-[(3-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]benzamide;bis(N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide);bis(1-[4-[5-[(1,3-dimethyl-2-oxo-1,3,2λ5-diazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]phenyl]ethanone);methane;2-[[4-nitro-3-(4-prop-1-en-2-ylphenoxy)phenyl]methoxy]-1,3,2λ5-oxazaphosphinane 2-oxide?

4-[5-[1-[bis(dimethylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-[bis(dimethylamino)phosphoryloxymethyl]-2-methylphenoxy]-N,N-dimethylbenzamide;4-[5-[bis(methylamino)phosphorylmethoxy]-2-nitrophenoxy]-N,N-dimethylbenzamide;N,N-dimethyl-4-[5-[(3-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]benzamide;bis(N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide);bis(1-[4-[5-[(1,3-dimethyl-2-oxo-1,3,2λ5-diazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]phenyl]ethanone);methane;2-[[4-nitro-3-(4-prop-1-en-2-ylphenoxy)phenyl]methoxy]-1,3,2λ5-oxazaphosphinane 2-oxide has a molecular weight of 3961.78 g/mol, XLogP of 39.77, 68 rotatable bonds, 5 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[1-[bis(dimethylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-[bis(dimethylamino)phosphoryloxymethyl]-2-methylphenoxy]-N,N-dimethylbenzamide;4-[5-[bis(methylamino)phosphorylmethoxy]-2-nitrophenoxy]-N,N-dimethylbenzamide;N,N-dimethyl-4-[5-[(3-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]benzamide;bis(N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide);bis(1-[4-[5-[(1,3-dimethyl-2-oxo-1,3,2λ5-diazaphosphinan-2-yl)oxymethyl]-2-nitrophenoxy]phenyl]ethanone);methane;2-[[4-nitro-3-(4-prop-1-en-2-ylphenoxy)phenyl]methoxy]-1,3,2λ5-oxazaphosphinane 2-oxide is sourced from PubChem (CID 167663342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).