2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid

C25H19NO3 — CID 118078035

IUPAC2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid
SMILESO=C(NC1CC1)c1ccc(-c2c(C#Cc3ccccc3)cccc2C(=O)O)cc1
InChIInChI=1S/C25H19NO3/c27-24(26-21-15-16-21)20-13-11-19(12-14-20)23-18(7-4-8-22(23)25(28)29)10-9-17-5-2-1-3-6-17/h1-8,11-14,21H,15-16H2,(H,26,27)(H,28,29)
InChIKeyOJROLVDOEURTAY-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.34
Rot. Bonds4

About 2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid

2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid (PubChem CID 118078035) has the molecular formula C25H19NO3 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid.

Molecular Properties

Compound Name2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid
PubChem CID118078035
Molecular FormulaC25H19NO3
Molecular Weight381.43 g/mol
Exact Mass381.14
IUPAC Name2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid
SMILESO=C(NC1CC1)c1ccc(-c2c(C#Cc3ccccc3)cccc2C(=O)O)cc1
InChIInChI=1S/C25H19NO3/c27-24(26-21-15-16-21)20-13-11-19(12-14-20)23-18(7-4-8-22(23)25(28)29)10-9-17-5-2-1-3-6-17/h1-8,11-14,21H,15-16H2,(H,26,27)(H,28,29)
InChIKeyOJROLVDOEURTAY-UHFFFAOYSA-N
XLogP4.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1H-indol-6-yl)-3-[2-[4-[(4-oxocyclohexyl)carbamoyl]phenyl]ethynyl]benzoic acid
CID 122688603
N-(1-cyclopropylpiperidin-4-yl)-4-phenylbenzamide
CID 26131227
N-[4-(cyclopropylcarbamoyl)phenyl]-2-phenylbenzamide
CID 51299795
4-benzyl-N-cyclopropylbenzamide
CID 45086871
N-(1-benzoylpiperidin-4-yl)-4-phenylbenzamide
CID 108549483
2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid
CID 118078380
2-amino-3-(2-phenylethynyl)benzoic acid
CID 79400751
N-(4-methylsulfanylcyclohexyl)benzamide
CID 114124420
N-cyclohexyl-5-methylcyclodeca-1,3,5,7,9-pentaene-1-carboxamide
CID 171081015
N-[(2S)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-phenylbenzamide
CID 175179674
N-cyclopropyl-4-[4-[2-(hydroxyamino)-2-oxo-1-phenylethyl]phenyl]benzamide
CID 135320146
N-[1-(4-phenylphenyl)ethenyl]cyclopropanamine
CID 143032904

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid?
The IUPAC name of 2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid (CID 118078035) is 2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid.
What is the SMILES notation for 2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid?
The canonical SMILES for 2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid is O=C(NC1CC1)c1ccc(-c2c(C#Cc3ccccc3)cccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid?
The InChIKey is OJROLVDOEURTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO3/c27-24(26-21-15-16-21)20-13-11-19(12-14-20)23-18(7-4-8-22(23)25(28)29)10-9-17-5-2-1-3-6-17/h1-8,11-14,21H,15-16H2,(H,26,27)(H,28,29).
What are the key properties of 2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid?
2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid has a molecular weight of 381.43 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid is sourced from PubChem (CID 118078035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).