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

C24H21NO4 — CID 3557338

IUPAC[1-(4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccccc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H21NO4/c1-16-12-14-19(15-13-16)25-23(27)17(2)29-24(28)21-11-7-6-10-20(21)22(26)18-8-4-3-5-9-18/h3-15,17H,1-2H3,(H,25,27)
InChIKeyHENRXHFVMQTFGD-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.41
Rot. Bonds6

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

[1-(4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate (PubChem CID 3557338) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is [1-(4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate.

Molecular Properties

Compound Name[1-(4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
PubChem CID3557338
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name[1-(4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccccc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H21NO4/c1-16-12-14-19(15-13-16)25-23(27)17(2)29-24(28)21-11-7-6-10-20(21)22(26)18-8-4-3-5-9-18/h3-15,17H,1-2H3,(H,25,27)
InChIKeyHENRXHFVMQTFGD-UHFFFAOYSA-N
XLogP4.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
CID 7718055
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7865529
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
CID 7718083
[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 4225660
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 97066649
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 46619770
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 4613859
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506398
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2534576
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 2691678
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700545
(2R)-N-(4-benzoylphenyl)-2-(4-methylphenoxy)propanamide
CID 1019881

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate?
The IUPAC name of [1-(4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate (CID 3557338) is [1-(4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate.
What is the SMILES notation for [1-(4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate?
The canonical SMILES for [1-(4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate is Cc1ccc(NC(=O)C(C)OC(=O)c2ccccc2C(=O)c2ccccc2)cc1.
What is the InChIKey of [1-(4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate?
The InChIKey is HENRXHFVMQTFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4/c1-16-12-14-19(15-13-16)25-23(27)17(2)29-24(28)21-11-7-6-10-20(21)22(26)18-8-4-3-5-9-18/h3-15,17H,1-2H3,(H,25,27).
What are the key properties of [1-(4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate?
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate has a molecular weight of 387.44 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate is sourced from PubChem (CID 3557338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).