2-[(3-ethylphenyl)carbamoyl]benzoic acid;propan-2-one

C19H21NO4 — CID 123349577

IUPAC2-[(3-ethylphenyl)carbamoyl]benzoic acid;propan-2-one
SMILESCC(C)=O.CCc1cccc(NC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C16H15NO3.C3H6O/c1-2-11-6-5-7-12(10-11)17-15(18)13-8-3-4-9-14(13)16(19)20;1-3(2)4/h3-10H,2H2,1H3,(H,17,18)(H,19,20);1-2H3
InChIKeyRIJMICZDHWXWJQ-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.79
Rot. Bonds4

About 2-[(3-ethylphenyl)carbamoyl]benzoic acid;propan-2-one

2-[(3-ethylphenyl)carbamoyl]benzoic acid;propan-2-one (PubChem CID 123349577) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[(3-ethylphenyl)carbamoyl]benzoic acid;propan-2-one.

Molecular Properties

Compound Name2-[(3-ethylphenyl)carbamoyl]benzoic acid;propan-2-one
PubChem CID123349577
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2-[(3-ethylphenyl)carbamoyl]benzoic acid;propan-2-one
SMILESCC(C)=O.CCc1cccc(NC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C16H15NO3.C3H6O/c1-2-11-6-5-7-12(10-11)17-15(18)13-8-3-4-9-14(13)16(19)20;1-3(2)4/h3-10H,2H2,1H3,(H,17,18)(H,19,20);1-2H3
InChIKeyRIJMICZDHWXWJQ-UHFFFAOYSA-N
XLogP3.79
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 2591348
2-[[3-(3-oxobutanoylamino)phenyl]carbamoyl]benzoic acid
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1-N,3-N,5-N-tris(3-ethylphenyl)benzene-1,3,5-tricarboxamide
CID 67992311
2-[(3-ethoxyphenyl)carbamoyl]benzoic acid
CID 17098079
2-[[3-(ethylcarbamoyl)phenyl]carbamoyl]benzoic acid
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2-[(3-prop-1-en-2-ylphenyl)carbamoyl]benzoic acid
CID 118900341
2-[(3-methoxycarbonylphenyl)carbamoyl]benzoic acid
CID 746419
N-(3-ethylphenyl)-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60816213
2-[(3-ethanimidoylphenyl)carbamoyl]benzoic acid
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N-(3-ethylphenyl)-2-hydroxy-3-nitrobenzamide
CID 102740871
N-(3-ethylphenyl)-2,4-bis(phenylmethoxy)benzamide
CID 69249899

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylphenyl)carbamoyl]benzoic acid;propan-2-one?
The IUPAC name of 2-[(3-ethylphenyl)carbamoyl]benzoic acid;propan-2-one (CID 123349577) is 2-[(3-ethylphenyl)carbamoyl]benzoic acid;propan-2-one.
What is the SMILES notation for 2-[(3-ethylphenyl)carbamoyl]benzoic acid;propan-2-one?
The canonical SMILES for 2-[(3-ethylphenyl)carbamoyl]benzoic acid;propan-2-one is CC(C)=O.CCc1cccc(NC(=O)c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[(3-ethylphenyl)carbamoyl]benzoic acid;propan-2-one?
The InChIKey is RIJMICZDHWXWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3.C3H6O/c1-2-11-6-5-7-12(10-11)17-15(18)13-8-3-4-9-14(13)16(19)20;1-3(2)4/h3-10H,2H2,1H3,(H,17,18)(H,19,20);1-2H3.
What are the key properties of 2-[(3-ethylphenyl)carbamoyl]benzoic acid;propan-2-one?
2-[(3-ethylphenyl)carbamoyl]benzoic acid;propan-2-one has a molecular weight of 327.38 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylphenyl)carbamoyl]benzoic acid;propan-2-one is sourced from PubChem (CID 123349577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).