[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate

C27H27NO4 — CID 2078940

IUPAC[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
SMILESCC[C@@H](C)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H27NO4/c1-4-19(3)20-13-15-22(16-14-20)28-25(29)17-32-27(31)24-8-6-5-7-23(24)26(30)21-11-9-18(2)10-12-21/h5-16,19H,4,17H2,1-3H3,(H,28,29)/t19-/m1/s1
InChIKeyZIMBMXNAOZHFMO-LJQANCHMSA-N
MW429.52 g/mol
LogP5.54
Rot. Bonds8

About [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate

[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate (PubChem CID 2078940) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate.

Molecular Properties

Compound Name[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
PubChem CID2078940
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
SMILESCC[C@@H](C)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H27NO4/c1-4-19(3)20-13-15-22(16-14-20)28-25(29)17-32-27(31)24-8-6-5-7-23(24)26(30)21-11-9-18(2)10-12-21/h5-16,19H,4,17H2,1-3H3,(H,28,29)/t19-/m1/s1
InChIKeyZIMBMXNAOZHFMO-LJQANCHMSA-N
XLogP5.54
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate with MolForge

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Related Compounds

[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate
CID 3616999
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2605601
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7785327
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949966
[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621873
[2-(2-methylanilino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2353601
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2645554
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503716
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2605484
[2-(4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542886
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544060
[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
CID 4565386

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
The IUPAC name of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate (CID 2078940) is [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate.
What is the SMILES notation for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
The canonical SMILES for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate is CC[C@@H](C)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
The InChIKey is ZIMBMXNAOZHFMO-LJQANCHMSA-N. The full InChI is InChI=1S/C27H27NO4/c1-4-19(3)20-13-15-22(16-14-20)28-25(29)17-32-27(31)24-8-6-5-7-23(24)26(30)21-11-9-18(2)10-12-21/h5-16,19H,4,17H2,1-3H3,(H,28,29)/t19-/m1/s1.
What are the key properties of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate has a molecular weight of 429.52 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate is sourced from PubChem (CID 2078940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).