6-carbamoyl-2-(4-carboxyphenyl)-3-(2-phenylethynyl)benzoic acid

C23H15NO5 — CID 142597314

IUPAC6-carbamoyl-2-(4-carboxyphenyl)-3-(2-phenylethynyl)benzoic acid
SMILESNC(=O)c1ccc(C#Cc2ccccc2)c(-c2ccc(C(=O)O)cc2)c1C(=O)O
InChIInChI=1S/C23H15NO5/c24-21(25)18-13-12-15(7-6-14-4-2-1-3-5-14)19(20(18)23(28)29)16-8-10-17(11-9-16)22(26)27/h1-5,8-13H,(H2,24,25)(H,26,27)(H,28,29)
InChIKeyPNJPDNJKXKSZSQ-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.25
Rot. Bonds4

About 6-carbamoyl-2-(4-carboxyphenyl)-3-(2-phenylethynyl)benzoic acid

6-carbamoyl-2-(4-carboxyphenyl)-3-(2-phenylethynyl)benzoic acid (PubChem CID 142597314) has the molecular formula C23H15NO5 and a molecular weight of 385.38 g/mol. Its IUPAC name is 6-carbamoyl-2-(4-carboxyphenyl)-3-(2-phenylethynyl)benzoic acid.

Molecular Properties

Compound Name6-carbamoyl-2-(4-carboxyphenyl)-3-(2-phenylethynyl)benzoic acid
PubChem CID142597314
Molecular FormulaC23H15NO5
Molecular Weight385.38 g/mol
Exact Mass385.10
IUPAC Name6-carbamoyl-2-(4-carboxyphenyl)-3-(2-phenylethynyl)benzoic acid
SMILESNC(=O)c1ccc(C#Cc2ccccc2)c(-c2ccc(C(=O)O)cc2)c1C(=O)O
InChIInChI=1S/C23H15NO5/c24-21(25)18-13-12-15(7-6-14-4-2-1-3-5-14)19(20(18)23(28)29)16-8-10-17(11-9-16)22(26)27/h1-5,8-13H,(H2,24,25)(H,26,27)(H,28,29)
InChIKeyPNJPDNJKXKSZSQ-UHFFFAOYSA-N
XLogP3.25
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-3-phenylphthalic acid
CID 151383359
4-(2-phenylethynyl)benzamide
CID 23130608
4-[2-(2-acetylphenyl)ethynyl]benzoic acid
CID 70289868
2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid
CID 118078035
sodium;hydride;4-phenylbenzoic acid
CID 173392993
4-(4-carboxyphenoxy)-3-(2-phenylethynyl)benzoic acid
CID 139997179
3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid
CID 22140195
3-(4-carboxybenzoyl)-2,6-diphenylbenzoic acid
CID 54084972
sodium;benzamide;benzoic acid;hydride
CID 175327257
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
benzoic acid;2-phenylbenzamide
CID 70205361
4-(2,3,5-triphenylphenyl)benzoic acid
CID 101126682

Frequently Asked Questions

What is the IUPAC name of 6-carbamoyl-2-(4-carboxyphenyl)-3-(2-phenylethynyl)benzoic acid?
The IUPAC name of 6-carbamoyl-2-(4-carboxyphenyl)-3-(2-phenylethynyl)benzoic acid (CID 142597314) is 6-carbamoyl-2-(4-carboxyphenyl)-3-(2-phenylethynyl)benzoic acid.
What is the SMILES notation for 6-carbamoyl-2-(4-carboxyphenyl)-3-(2-phenylethynyl)benzoic acid?
The canonical SMILES for 6-carbamoyl-2-(4-carboxyphenyl)-3-(2-phenylethynyl)benzoic acid is NC(=O)c1ccc(C#Cc2ccccc2)c(-c2ccc(C(=O)O)cc2)c1C(=O)O.
What is the InChIKey of 6-carbamoyl-2-(4-carboxyphenyl)-3-(2-phenylethynyl)benzoic acid?
The InChIKey is PNJPDNJKXKSZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO5/c24-21(25)18-13-12-15(7-6-14-4-2-1-3-5-14)19(20(18)23(28)29)16-8-10-17(11-9-16)22(26)27/h1-5,8-13H,(H2,24,25)(H,26,27)(H,28,29).
What are the key properties of 6-carbamoyl-2-(4-carboxyphenyl)-3-(2-phenylethynyl)benzoic acid?
6-carbamoyl-2-(4-carboxyphenyl)-3-(2-phenylethynyl)benzoic acid has a molecular weight of 385.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamoyl-2-(4-carboxyphenyl)-3-(2-phenylethynyl)benzoic acid is sourced from PubChem (CID 142597314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).