3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid

C46H58Cl4FN4O13P — CID 173262506

IUPAC3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid
SMILESCC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C17H17ClFNO4.C15H22ClNO2.C11H11Cl2NO2.C3H8NO5P/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;5-3(6)1-4-2-10(7,8)9/h7-8,10H,3-6H2,1-2H3;6-8,12H,5,9-10H2,1-4H3;2-5,7,10H,6H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyWMXKRNPFMHAXHS-UHFFFAOYSA-N
MW1066.77 g/mol
LogP9.14
Rot. Bonds14

About 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid

3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid (PubChem CID 173262506) has the molecular formula C46H58Cl4FN4O13P and a molecular weight of 1066.77 g/mol. Its IUPAC name is 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid.

Molecular Properties

Compound Name3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid
PubChem CID173262506
Molecular FormulaC46H58Cl4FN4O13P
Molecular Weight1066.77 g/mol
Exact Mass1064.25
IUPAC Name3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid
SMILESCC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C17H17ClFNO4.C15H22ClNO2.C11H11Cl2NO2.C3H8NO5P/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;5-3(6)1-4-2-10(7,8)9/h7-8,10H,3-6H2,1-2H3;6-8,12H,5,9-10H2,1-4H3;2-5,7,10H,6H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyWMXKRNPFMHAXHS-UHFFFAOYSA-N
XLogP9.14
TPSA221.78 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.77
LogP ≤ 59.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid?
The IUPAC name of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid (CID 173262506) is 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid.
What is the SMILES notation for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid?
The canonical SMILES for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid is CC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.O=C(O)CNCP(=O)(O)O.
What is the InChIKey of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid?
The InChIKey is WMXKRNPFMHAXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4.C15H22ClNO2.C11H11Cl2NO2.C3H8NO5P/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;5-3(6)1-4-2-10(7,8)9/h7-8,10H,3-6H2,1-2H3;6-8,12H,5,9-10H2,1-4H3;2-5,7,10H,6H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9).
What are the key properties of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid?
3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid has a molecular weight of 1066.77 g/mol, XLogP of 9.14, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 173262506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).