4-(3-acetyl-4-formylphenyl)-2-(methylcarbamoyl)benzoic acid

C18H15NO5 — CID 58545263

IUPAC4-(3-acetyl-4-formylphenyl)-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1cc(-c2ccc(C=O)c(C(C)=O)c2)ccc1C(=O)O
InChIInChI=1S/C18H15NO5/c1-10(21)15-7-11(3-4-13(15)9-20)12-5-6-14(18(23)24)16(8-12)17(22)19-2/h3-9H,1-2H3,(H,19,22)(H,23,24)
InChIKeyYSCMMKVXEWBSBR-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.43
Rot. Bonds5

About 4-(3-acetyl-4-formylphenyl)-2-(methylcarbamoyl)benzoic acid

4-(3-acetyl-4-formylphenyl)-2-(methylcarbamoyl)benzoic acid (PubChem CID 58545263) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 4-(3-acetyl-4-formylphenyl)-2-(methylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-(3-acetyl-4-formylphenyl)-2-(methylcarbamoyl)benzoic acid
PubChem CID58545263
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name4-(3-acetyl-4-formylphenyl)-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1cc(-c2ccc(C=O)c(C(C)=O)c2)ccc1C(=O)O
InChIInChI=1S/C18H15NO5/c1-10(21)15-7-11(3-4-13(15)9-20)12-5-6-14(18(23)24)16(8-12)17(22)19-2/h3-9H,1-2H3,(H,19,22)(H,23,24)
InChIKeyYSCMMKVXEWBSBR-UHFFFAOYSA-N
XLogP2.43
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-4-(3,4-diacetylphenyl)benzoic acid
CID 54415638
5-(methylcarbamoyl)benzene-1,2,4-tricarboxylic acid
CID 20548798
benzene;2-carbamoyl-5-[3-carboxy-4-(methylcarbamoyl)phenyl]benzoic acid;silver
CID 169424102
5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid
CID 118520306
4-[4-carboxy-3-(prop-2-enylcarbamoyl)phenyl]-2-(prop-2-enylcarbamoyl)benzoic acid
CID 70576867
2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]benzoic acid
CID 90076016
5-(1,3-dioxo-2-benzofuran-5-yl)-2-formylbenzoic acid
CID 88871922
4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469
4-formyl-3-hydroxy-2-methylbenzoic acid
CID 118952920
2-formyl-N-methyl-4-phenoxybenzamide
CID 141490804
4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate
CID 162051052
ethane;4,5,8-triacetylnaphthalene-1-carbaldehyde
CID 143543036

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyl-4-formylphenyl)-2-(methylcarbamoyl)benzoic acid?
The IUPAC name of 4-(3-acetyl-4-formylphenyl)-2-(methylcarbamoyl)benzoic acid (CID 58545263) is 4-(3-acetyl-4-formylphenyl)-2-(methylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-(3-acetyl-4-formylphenyl)-2-(methylcarbamoyl)benzoic acid?
The canonical SMILES for 4-(3-acetyl-4-formylphenyl)-2-(methylcarbamoyl)benzoic acid is CNC(=O)c1cc(-c2ccc(C=O)c(C(C)=O)c2)ccc1C(=O)O.
What is the InChIKey of 4-(3-acetyl-4-formylphenyl)-2-(methylcarbamoyl)benzoic acid?
The InChIKey is YSCMMKVXEWBSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-10(21)15-7-11(3-4-13(15)9-20)12-5-6-14(18(23)24)16(8-12)17(22)19-2/h3-9H,1-2H3,(H,19,22)(H,23,24).
What are the key properties of 4-(3-acetyl-4-formylphenyl)-2-(methylcarbamoyl)benzoic acid?
4-(3-acetyl-4-formylphenyl)-2-(methylcarbamoyl)benzoic acid has a molecular weight of 325.32 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyl-4-formylphenyl)-2-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 58545263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).