[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[(4-chlorophenyl)methoxy]benzoate

C30H26ClNO4 — CID 3681654

IUPAC[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[(4-chlorophenyl)methoxy]benzoate
SMILESCc1cc(C)cc(NC(=O)C(OC(=O)c2ccccc2OCc2ccc(Cl)cc2)c2ccccc2)c1
InChIInChI=1S/C30H26ClNO4/c1-20-16-21(2)18-25(17-20)32-29(33)28(23-8-4-3-5-9-23)36-30(34)26-10-6-7-11-27(26)35-19-22-12-14-24(31)15-13-22/h3-18,28H,19H2,1-2H3,(H,32,33)
InChIKeyZKYXJZYCOJHPAQ-UHFFFAOYSA-N
MW499.99 g/mol
LogP7.07
Rot. Bonds8

About [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[(4-chlorophenyl)methoxy]benzoate

[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[(4-chlorophenyl)methoxy]benzoate (PubChem CID 3681654) has the molecular formula C30H26ClNO4 and a molecular weight of 499.99 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[(4-chlorophenyl)methoxy]benzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[(4-chlorophenyl)methoxy]benzoate
PubChem CID3681654
Molecular FormulaC30H26ClNO4
Molecular Weight499.99 g/mol
Exact Mass499.16
IUPAC Name[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[(4-chlorophenyl)methoxy]benzoate
SMILESCc1cc(C)cc(NC(=O)C(OC(=O)c2ccccc2OCc2ccc(Cl)cc2)c2ccccc2)c1
InChIInChI=1S/C30H26ClNO4/c1-20-16-21(2)18-25(17-20)32-29(33)28(23-8-4-3-5-9-23)36-30(34)26-10-6-7-11-27(26)35-19-22-12-14-24(31)15-13-22/h3-18,28H,19H2,1-2H3,(H,32,33)
InChIKeyZKYXJZYCOJHPAQ-UHFFFAOYSA-N
XLogP7.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.99
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(4-chlorophenoxy)acetate
CID 2496297
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 16517587
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 7718120
[(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(3-methylphenoxy)methyl]benzoate
CID 126185839
(4-methylphenyl) 2-[(4-chlorophenyl)methoxy]benzoate
CID 7901065
[1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 55390087
2-[(4-chlorophenyl)methoxy]benzoic acid
CID 2360737
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 16564499
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
CID 2406103
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126188436
1-[2-[(4-chlorophenyl)methoxy]phenyl]ethanone
CID 2763955
1-[2-[(4-chlorophenyl)methoxy]phenyl]-2-hydroxyethanone
CID 141334810

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[(4-chlorophenyl)methoxy]benzoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[(4-chlorophenyl)methoxy]benzoate (CID 3681654) is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[(4-chlorophenyl)methoxy]benzoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[(4-chlorophenyl)methoxy]benzoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[(4-chlorophenyl)methoxy]benzoate is Cc1cc(C)cc(NC(=O)C(OC(=O)c2ccccc2OCc2ccc(Cl)cc2)c2ccccc2)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[(4-chlorophenyl)methoxy]benzoate?
The InChIKey is ZKYXJZYCOJHPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClNO4/c1-20-16-21(2)18-25(17-20)32-29(33)28(23-8-4-3-5-9-23)36-30(34)26-10-6-7-11-27(26)35-19-22-12-14-24(31)15-13-22/h3-18,28H,19H2,1-2H3,(H,32,33).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[(4-chlorophenyl)methoxy]benzoate?
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[(4-chlorophenyl)methoxy]benzoate has a molecular weight of 499.99 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[(4-chlorophenyl)methoxy]benzoate is sourced from PubChem (CID 3681654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).