[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate

C24H20ClNO4 — CID 4225660

IUPAC[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccccc2C(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C24H20ClNO4/c1-15-12-13-18(14-21(15)25)26-23(28)16(2)30-24(29)20-11-7-6-10-19(20)22(27)17-8-4-3-5-9-17/h3-14,16H,1-2H3,(H,26,28)
InChIKeyFPENATKEFBVHTE-UHFFFAOYSA-N
MW421.88 g/mol
LogP5.06
Rot. Bonds6

About [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate

[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate (PubChem CID 4225660) has the molecular formula C24H20ClNO4 and a molecular weight of 421.88 g/mol. Its IUPAC name is [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate.

Molecular Properties

Compound Name[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
PubChem CID4225660
Molecular FormulaC24H20ClNO4
Molecular Weight421.88 g/mol
Exact Mass421.11
IUPAC Name[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccccc2C(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C24H20ClNO4/c1-15-12-13-18(14-21(15)25)26-23(28)16(2)30-24(29)20-11-7-6-10-19(20)22(27)17-8-4-3-5-9-17/h3-14,16H,1-2H3,(H,26,28)
InChIKeyFPENATKEFBVHTE-UHFFFAOYSA-N
XLogP5.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.88
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 3557338
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 46619770
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
CID 7718055
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 97066649
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7865529
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
CID 2406103
[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23802896
N-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]benzamide
CID 24638933
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
CID 7718083
(2S)-N-(3-chloro-4-methylphenyl)-2-(2,6-dimethylphenoxy)propanamide
CID 9297447
(1-anilino-1-oxopropan-2-yl) 2-(3,4-diethoxybenzoyl)benzoate
CID 55328273
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid
CID 126389362

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate?
The IUPAC name of [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate (CID 4225660) is [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate.
What is the SMILES notation for [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate?
The canonical SMILES for [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate is Cc1ccc(NC(=O)C(C)OC(=O)c2ccccc2C(=O)c2ccccc2)cc1Cl.
What is the InChIKey of [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate?
The InChIKey is FPENATKEFBVHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO4/c1-15-12-13-18(14-21(15)25)26-23(28)16(2)30-24(29)20-11-7-6-10-19(20)22(27)17-8-4-3-5-9-17/h3-14,16H,1-2H3,(H,26,28).
What are the key properties of [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate?
[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate has a molecular weight of 421.88 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate is sourced from PubChem (CID 4225660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).