1,3-bis(4-chlorophenyl)-3-(N-diethoxyphosphoryl-4-methoxyanilino)propan-1-one

C26H28Cl2NO5P — CID 24770464

IUPAC1,3-bis(4-chlorophenyl)-3-(N-diethoxyphosphoryl-4-methoxyanilino)propan-1-one
SMILESCCOP(=O)(OCC)N(c1ccc(OC)cc1)C(CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C26H28Cl2NO5P/c1-4-33-35(31,34-5-2)29(23-14-16-24(32-3)17-15-23)25(19-6-10-21(27)11-7-19)18-26(30)20-8-12-22(28)13-9-20/h6-17,25H,4-5,18H2,1-3H3
InChIKeyYZTNTUOJQNXVEF-UHFFFAOYSA-N
MW536.39 g/mol
LogP8.00
Rot. Bonds12

About 1,3-bis(4-chlorophenyl)-3-(N-diethoxyphosphoryl-4-methoxyanilino)propan-1-one

1,3-bis(4-chlorophenyl)-3-(N-diethoxyphosphoryl-4-methoxyanilino)propan-1-one (PubChem CID 24770464) has the molecular formula C26H28Cl2NO5P and a molecular weight of 536.39 g/mol. Its IUPAC name is 1,3-bis(4-chlorophenyl)-3-(N-diethoxyphosphoryl-4-methoxyanilino)propan-1-one.

Molecular Properties

Compound Name1,3-bis(4-chlorophenyl)-3-(N-diethoxyphosphoryl-4-methoxyanilino)propan-1-one
PubChem CID24770464
Molecular FormulaC26H28Cl2NO5P
Molecular Weight536.39 g/mol
Exact Mass535.11
IUPAC Name1,3-bis(4-chlorophenyl)-3-(N-diethoxyphosphoryl-4-methoxyanilino)propan-1-one
SMILESCCOP(=O)(OCC)N(c1ccc(OC)cc1)C(CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C26H28Cl2NO5P/c1-4-33-35(31,34-5-2)29(23-14-16-24(32-3)17-15-23)25(19-6-10-21(27)11-7-19)18-26(30)20-8-12-22(28)13-9-20/h6-17,25H,4-5,18H2,1-3H3
InChIKeyYZTNTUOJQNXVEF-UHFFFAOYSA-N
XLogP8.00
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.39
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)heptan-1-one
CID 101470095
1-(4-chlorophenyl)-2-(N-diethoxyphosphoryl-4-fluoroanilino)ethanone
CID 101459764
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892
(3R)-3-(4-chloroanilino)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 7290250
(3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 2222887
(3R)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 2222888
(3S)-1-(4-chlorophenyl)-3-(4-iodoanilino)-3-(4-methoxyphenyl)propan-1-one
CID 100817165
3-anilino-1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 12996503
3-(4-chlorophenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid
CID 2947012
1-diethoxyphosphoryl-4-hydroxy-4-(4-methoxyphenyl)butan-2-one
CID 14340418
(3S)-3-(4-chlorophenyl)-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one
CID 134845607
1-N,3-N-bis[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 45258828

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-chlorophenyl)-3-(N-diethoxyphosphoryl-4-methoxyanilino)propan-1-one?
The IUPAC name of 1,3-bis(4-chlorophenyl)-3-(N-diethoxyphosphoryl-4-methoxyanilino)propan-1-one (CID 24770464) is 1,3-bis(4-chlorophenyl)-3-(N-diethoxyphosphoryl-4-methoxyanilino)propan-1-one.
What is the SMILES notation for 1,3-bis(4-chlorophenyl)-3-(N-diethoxyphosphoryl-4-methoxyanilino)propan-1-one?
The canonical SMILES for 1,3-bis(4-chlorophenyl)-3-(N-diethoxyphosphoryl-4-methoxyanilino)propan-1-one is CCOP(=O)(OCC)N(c1ccc(OC)cc1)C(CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1,3-bis(4-chlorophenyl)-3-(N-diethoxyphosphoryl-4-methoxyanilino)propan-1-one?
The InChIKey is YZTNTUOJQNXVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2NO5P/c1-4-33-35(31,34-5-2)29(23-14-16-24(32-3)17-15-23)25(19-6-10-21(27)11-7-19)18-26(30)20-8-12-22(28)13-9-20/h6-17,25H,4-5,18H2,1-3H3.
What are the key properties of 1,3-bis(4-chlorophenyl)-3-(N-diethoxyphosphoryl-4-methoxyanilino)propan-1-one?
1,3-bis(4-chlorophenyl)-3-(N-diethoxyphosphoryl-4-methoxyanilino)propan-1-one has a molecular weight of 536.39 g/mol, XLogP of 8.00, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-chlorophenyl)-3-(N-diethoxyphosphoryl-4-methoxyanilino)propan-1-one is sourced from PubChem (CID 24770464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).