1-O-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl] 4-O-(2,2,2-trichloro-1-dimethoxyphosphorylethyl) butanedioate

About 1-O-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl] 4-O-(2,2,2-trichloro-1-dimethoxyphosphorylethyl) butanedioate

1-O-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl] 4-O-(2,2,2-trichloro-1-dimethoxyphosphorylethyl) butanedioate (PubChem CID 153457180) has the molecular formula C28H37Cl3NO9P and a molecular weight of 668.94 g/mol. Its IUPAC name is 1-O-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl] 4-O-(2,2,2-trichloro-1-dimethoxyphosphorylethyl) butanedioate.

Molecular Properties

Compound Name	1-O-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl] 4-O-(2,2,2-trichloro-1-dimethoxyphosphorylethyl) butanedioate
PubChem CID	153457180
Molecular Formula	C28H37Cl3NO9P
Molecular Weight	668.94 g/mol
Exact Mass	667.13
IUPAC Name	1-O-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl] 4-O-(2,2,2-trichloro-1-dimethoxyphosphorylethyl) butanedioate
SMILES	COc1cccc(CCc2ccccc2OC[C@@H](CN(C)C)OC(=O)CCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC)c1
InChI	InChI=1S/C28H37Cl3NO9P/c1-32(2)18-23(40-25(33)15-16-26(34)41-27(28(29,30)31)42(35,37-4)38-5)19-39-24-12-7-6-10-21(24)14-13-20-9-8-11-22(17-20)36-3/h6-12,17,23,27H,13-16,18-19H2,1-5H3/t23-,27?/m1/s1
InChIKey	MXTUVYZNSNHXHU-BRIWLPCBSA-N
XLogP	5.84
TPSA	109.83 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	17
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.94
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl] 4-O-(2,2,2-trichloro-1-dimethoxyphosphorylethyl) butanedioate?

The IUPAC name of 1-O-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl] 4-O-(2,2,2-trichloro-1-dimethoxyphosphorylethyl) butanedioate (CID 153457180) is 1-O-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl] 4-O-(2,2,2-trichloro-1-dimethoxyphosphorylethyl) butanedioate.

What is the SMILES notation for 1-O-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl] 4-O-(2,2,2-trichloro-1-dimethoxyphosphorylethyl) butanedioate?

The canonical SMILES for 1-O-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl] 4-O-(2,2,2-trichloro-1-dimethoxyphosphorylethyl) butanedioate is COc1cccc(CCc2ccccc2OC[C@@H](CN(C)C)OC(=O)CCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC)c1.

What is the InChIKey of 1-O-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl] 4-O-(2,2,2-trichloro-1-dimethoxyphosphorylethyl) butanedioate?

The InChIKey is MXTUVYZNSNHXHU-BRIWLPCBSA-N. The full InChI is InChI=1S/C28H37Cl3NO9P/c1-32(2)18-23(40-25(33)15-16-26(34)41-27(28(29,30)31)42(35,37-4)38-5)19-39-24-12-7-6-10-21(24)14-13-20-9-8-11-22(17-20)36-3/h6-12,17,23,27H,13-16,18-19H2,1-5H3/t23-,27?/m1/s1.

What are the key properties of 1-O-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl] 4-O-(2,2,2-trichloro-1-dimethoxyphosphorylethyl) butanedioate?

1-O-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl] 4-O-(2,2,2-trichloro-1-dimethoxyphosphorylethyl) butanedioate has a molecular weight of 668.94 g/mol, XLogP of 5.84, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl] 4-O-(2,2,2-trichloro-1-dimethoxyphosphorylethyl) butanedioate is sourced from PubChem (CID 153457180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).