[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate

C25H23NO4 — CID 7718055

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H23NO4/c1-16-8-12-19(13-9-16)23(27)21-6-4-5-7-22(21)25(29)30-18(3)24(28)26-20-14-10-17(2)11-15-20/h4-15,18H,1-3H3,(H,26,28)/t18-/m0/s1
InChIKeyZBUXKYQAJUODFT-SFHVURJKSA-N
MW401.46 g/mol
LogP4.72
Rot. Bonds6

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate (PubChem CID 7718055) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
PubChem CID7718055
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H23NO4/c1-16-8-12-19(13-9-16)23(27)21-6-4-5-7-22(21)25(29)30-18(3)24(28)26-20-14-10-17(2)11-15-20/h4-15,18H,1-3H3,(H,26,28)/t18-/m0/s1
InChIKeyZBUXKYQAJUODFT-SFHVURJKSA-N
XLogP4.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.72
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
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
CID 7718083
[(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
[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
[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 4225660
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 2691678
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 46619770
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-methylbenzoate
CID 7972023
(1-anilino-1-oxopropan-2-yl) 2-(3,4-diethoxybenzoyl)benzoate
CID 55328273

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate (CID 7718055) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate?
The InChIKey is ZBUXKYQAJUODFT-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23NO4/c1-16-8-12-19(13-9-16)23(27)21-6-4-5-7-22(21)25(29)30-18(3)24(28)26-20-14-10-17(2)11-15-20/h4-15,18H,1-3H3,(H,26,28)/t18-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate has a molecular weight of 401.46 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate is sourced from PubChem (CID 7718055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).