4-[3-carboxy-4-(propylcarbamoyl)benzoyl]-2-formylbenzoic acid

C20H17NO7 — CID 89333002

IUPAC4-[3-carboxy-4-(propylcarbamoyl)benzoyl]-2-formylbenzoic acid
SMILESCCCNC(=O)c1ccc(C(=O)c2ccc(C(=O)O)c(C=O)c2)cc1C(=O)O
InChIInChI=1S/C20H17NO7/c1-2-7-21-18(24)15-6-4-12(9-16(15)20(27)28)17(23)11-3-5-14(19(25)26)13(8-11)10-22/h3-6,8-10H,2,7H2,1H3,(H,21,24)(H,25,26)(H,27,28)
InChIKeyHQJYUYCECRQHKC-UHFFFAOYSA-N
MW383.36 g/mol
LogP2.27
Rot. Bonds8

About 4-[3-carboxy-4-(propylcarbamoyl)benzoyl]-2-formylbenzoic acid

4-[3-carboxy-4-(propylcarbamoyl)benzoyl]-2-formylbenzoic acid (PubChem CID 89333002) has the molecular formula C20H17NO7 and a molecular weight of 383.36 g/mol. Its IUPAC name is 4-[3-carboxy-4-(propylcarbamoyl)benzoyl]-2-formylbenzoic acid.

Molecular Properties

Compound Name4-[3-carboxy-4-(propylcarbamoyl)benzoyl]-2-formylbenzoic acid
PubChem CID89333002
Molecular FormulaC20H17NO7
Molecular Weight383.36 g/mol
Exact Mass383.10
IUPAC Name4-[3-carboxy-4-(propylcarbamoyl)benzoyl]-2-formylbenzoic acid
SMILESCCCNC(=O)c1ccc(C(=O)c2ccc(C(=O)O)c(C=O)c2)cc1C(=O)O
InChIInChI=1S/C20H17NO7/c1-2-7-21-18(24)15-6-4-12(9-16(15)20(27)28)17(23)11-3-5-14(19(25)26)13(8-11)10-22/h3-6,8-10H,2,7H2,1H3,(H,21,24)(H,25,26)(H,27,28)
InChIKeyHQJYUYCECRQHKC-UHFFFAOYSA-N
XLogP2.27
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-(propylcarbamoyl)benzoic acid
CID 162361701
5-[4-carboxy-3-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoyl]-2-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoic acid
CID 174032254
9,10-bis(propylcarbamoyl)perylene-3,4-dicarboxylic acid
CID 87793298
4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 156689040
5-[3-(hydroperoxymethyl)-4-(3-triethylsilylpropylcarbamoyl)benzoyl]-2-(3-hydroxypropylcarbamoyl)benzoic acid
CID 59955622
6-(propylcarbamoyl)naphthalene-2-carboxylic acid
CID 139642234
2-[[4-(propylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 17218704
[2-(propylcarbamoyl)phenyl]boronic acid
CID 71302340
(E)-but-2-enedioic acid;N-propylbenzamide
CID 69498373
2-(butylcarbamoyl)-5-nitrobenzoic acid
CID 110839262
2,4-diformylbenzoic acid
CID 22491758
4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid
CID 54555161

Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxy-4-(propylcarbamoyl)benzoyl]-2-formylbenzoic acid?
The IUPAC name of 4-[3-carboxy-4-(propylcarbamoyl)benzoyl]-2-formylbenzoic acid (CID 89333002) is 4-[3-carboxy-4-(propylcarbamoyl)benzoyl]-2-formylbenzoic acid.
What is the SMILES notation for 4-[3-carboxy-4-(propylcarbamoyl)benzoyl]-2-formylbenzoic acid?
The canonical SMILES for 4-[3-carboxy-4-(propylcarbamoyl)benzoyl]-2-formylbenzoic acid is CCCNC(=O)c1ccc(C(=O)c2ccc(C(=O)O)c(C=O)c2)cc1C(=O)O.
What is the InChIKey of 4-[3-carboxy-4-(propylcarbamoyl)benzoyl]-2-formylbenzoic acid?
The InChIKey is HQJYUYCECRQHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO7/c1-2-7-21-18(24)15-6-4-12(9-16(15)20(27)28)17(23)11-3-5-14(19(25)26)13(8-11)10-22/h3-6,8-10H,2,7H2,1H3,(H,21,24)(H,25,26)(H,27,28).
What are the key properties of 4-[3-carboxy-4-(propylcarbamoyl)benzoyl]-2-formylbenzoic acid?
4-[3-carboxy-4-(propylcarbamoyl)benzoyl]-2-formylbenzoic acid has a molecular weight of 383.36 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxy-4-(propylcarbamoyl)benzoyl]-2-formylbenzoic acid is sourced from PubChem (CID 89333002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).