3-[(4-formylphenyl)carbamoyl]benzoic acid;methanol

C16H15NO5 — CID 143557011

IUPAC3-[(4-formylphenyl)carbamoyl]benzoic acid;methanol
SMILESCO.O=Cc1ccc(NC(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C15H11NO4.CH4O/c17-9-10-4-6-13(7-5-10)16-14(18)11-2-1-3-12(8-11)15(19)20;1-2/h1-9H,(H,16,18)(H,19,20);2H,1H3
InChIKeyNRUUEULBVFDGSO-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.06
Rot. Bonds4

About 3-[(4-formylphenyl)carbamoyl]benzoic acid;methanol

3-[(4-formylphenyl)carbamoyl]benzoic acid;methanol (PubChem CID 143557011) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 3-[(4-formylphenyl)carbamoyl]benzoic acid;methanol.

Molecular Properties

Compound Name3-[(4-formylphenyl)carbamoyl]benzoic acid;methanol
PubChem CID143557011
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name3-[(4-formylphenyl)carbamoyl]benzoic acid;methanol
SMILESCO.O=Cc1ccc(NC(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C15H11NO4.CH4O/c17-9-10-4-6-13(7-5-10)16-14(18)11-2-1-3-12(8-11)15(19)20;1-2/h1-9H,(H,16,18)(H,19,20);2H,1H3
InChIKeyNRUUEULBVFDGSO-UHFFFAOYSA-N
XLogP2.06
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[(3-formylbenzoyl)amino]benzoic acid
CID 90105755
3-(dimethylamino)-N-(4-formylphenyl)benzamide
CID 106912114
3-[formyl(methyl)amino]-N-(4-formylphenyl)benzamide
CID 145184822
4-N-[4-[(4-formylbenzoyl)amino]phenyl]-1-N-phenylbenzene-1,4-dicarboxamide
CID 144544171
3-formylbenzoic acid;methanol
CID 142242456
N-(4-formylphenyl)naphthalene-2-carboxamide
CID 87842384
N-(4-formylphenyl)-3,4-dimethoxybenzamide
CID 106912264
3-[(4-fluoro-3-methylphenyl)carbamoyl]benzoic acid
CID 62812413
3-[(3,5-dichlorophenyl)carbamoyl]benzoic acid
CID 43452757
3-[[3-(4-methylphenyl)phenyl]carbamoyl]benzoic acid
CID 143217956
N-[4-(2-formylhydrazinyl)phenyl]-3-methylbenzamide
CID 20661930
1-N,3-N-bis(4-phenoxyphenyl)benzene-1,3-dicarboxamide
CID 3090014

Frequently Asked Questions

What is the IUPAC name of 3-[(4-formylphenyl)carbamoyl]benzoic acid;methanol?
The IUPAC name of 3-[(4-formylphenyl)carbamoyl]benzoic acid;methanol (CID 143557011) is 3-[(4-formylphenyl)carbamoyl]benzoic acid;methanol.
What is the SMILES notation for 3-[(4-formylphenyl)carbamoyl]benzoic acid;methanol?
The canonical SMILES for 3-[(4-formylphenyl)carbamoyl]benzoic acid;methanol is CO.O=Cc1ccc(NC(=O)c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[(4-formylphenyl)carbamoyl]benzoic acid;methanol?
The InChIKey is NRUUEULBVFDGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4.CH4O/c17-9-10-4-6-13(7-5-10)16-14(18)11-2-1-3-12(8-11)15(19)20;1-2/h1-9H,(H,16,18)(H,19,20);2H,1H3.
What are the key properties of 3-[(4-formylphenyl)carbamoyl]benzoic acid;methanol?
3-[(4-formylphenyl)carbamoyl]benzoic acid;methanol has a molecular weight of 301.30 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-formylphenyl)carbamoyl]benzoic acid;methanol is sourced from PubChem (CID 143557011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).