(1-anilino-1-oxopropan-2-yl) 2-(3,4-diethoxybenzoyl)benzoate

C27H27NO6 — CID 55328273

IUPAC(1-anilino-1-oxopropan-2-yl) 2-(3,4-diethoxybenzoyl)benzoate
SMILESCCOc1ccc(C(=O)c2ccccc2C(=O)OC(C)C(=O)Nc2ccccc2)cc1OCC
InChIInChI=1S/C27H27NO6/c1-4-32-23-16-15-19(17-24(23)33-5-2)25(29)21-13-9-10-14-22(21)27(31)34-18(3)26(30)28-20-11-7-6-8-12-20/h6-18H,4-5H2,1-3H3,(H,28,30)
InChIKeyDQTIZWBAXXEECY-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.90
Rot. Bonds10

About (1-anilino-1-oxopropan-2-yl) 2-(3,4-diethoxybenzoyl)benzoate

(1-anilino-1-oxopropan-2-yl) 2-(3,4-diethoxybenzoyl)benzoate (PubChem CID 55328273) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is (1-anilino-1-oxopropan-2-yl) 2-(3,4-diethoxybenzoyl)benzoate.

Molecular Properties

Compound Name(1-anilino-1-oxopropan-2-yl) 2-(3,4-diethoxybenzoyl)benzoate
PubChem CID55328273
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name(1-anilino-1-oxopropan-2-yl) 2-(3,4-diethoxybenzoyl)benzoate
SMILESCCOc1ccc(C(=O)c2ccccc2C(=O)OC(C)C(=O)Nc2ccccc2)cc1OCC
InChIInChI=1S/C27H27NO6/c1-4-32-23-16-15-19(17-24(23)33-5-2)25(29)21-13-9-10-14-22(21)27(31)34-18(3)26(30)28-20-11-7-6-8-12-20/h6-18H,4-5H2,1-3H3,(H,28,30)
InChIKeyDQTIZWBAXXEECY-UHFFFAOYSA-N
XLogP4.90
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7865529
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606094
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
CID 7718055
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 3557338
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 46619770
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903241
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2395851
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 97066649
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2500963
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416046
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7811489
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2500969

Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxopropan-2-yl) 2-(3,4-diethoxybenzoyl)benzoate?
The IUPAC name of (1-anilino-1-oxopropan-2-yl) 2-(3,4-diethoxybenzoyl)benzoate (CID 55328273) is (1-anilino-1-oxopropan-2-yl) 2-(3,4-diethoxybenzoyl)benzoate.
What is the SMILES notation for (1-anilino-1-oxopropan-2-yl) 2-(3,4-diethoxybenzoyl)benzoate?
The canonical SMILES for (1-anilino-1-oxopropan-2-yl) 2-(3,4-diethoxybenzoyl)benzoate is CCOc1ccc(C(=O)c2ccccc2C(=O)OC(C)C(=O)Nc2ccccc2)cc1OCC.
What is the InChIKey of (1-anilino-1-oxopropan-2-yl) 2-(3,4-diethoxybenzoyl)benzoate?
The InChIKey is DQTIZWBAXXEECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-4-32-23-16-15-19(17-24(23)33-5-2)25(29)21-13-9-10-14-22(21)27(31)34-18(3)26(30)28-20-11-7-6-8-12-20/h6-18H,4-5H2,1-3H3,(H,28,30).
What are the key properties of (1-anilino-1-oxopropan-2-yl) 2-(3,4-diethoxybenzoyl)benzoate?
(1-anilino-1-oxopropan-2-yl) 2-(3,4-diethoxybenzoyl)benzoate has a molecular weight of 461.51 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-1-oxopropan-2-yl) 2-(3,4-diethoxybenzoyl)benzoate is sourced from PubChem (CID 55328273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).