2-(2,5-dimethylpyrrol-1-yl)-4-(3-phenylpropyl)benzoic acid

C22H23NO2 — CID 161230600

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-(3-phenylpropyl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(CCCc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C22H23NO2/c1-16-11-12-17(2)23(16)21-15-19(13-14-20(21)22(24)25)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-15H,6,9-10H2,1-2H3,(H,24,25)
InChIKeySZCVAQPGANHNGY-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.97
Rot. Bonds6

About 2-(2,5-dimethylpyrrol-1-yl)-4-(3-phenylpropyl)benzoic acid

2-(2,5-dimethylpyrrol-1-yl)-4-(3-phenylpropyl)benzoic acid (PubChem CID 161230600) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-(3-phenylpropyl)benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-(3-phenylpropyl)benzoic acid
PubChem CID161230600
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-(3-phenylpropyl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(CCCc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C22H23NO2/c1-16-11-12-17(2)23(16)21-15-19(13-14-20(21)22(24)25)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-15H,6,9-10H2,1-2H3,(H,24,25)
InChIKeySZCVAQPGANHNGY-UHFFFAOYSA-N
XLogP4.97
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-(2-phenylethyl)benzoic acid
CID 71133874
2-methyl-4-[2-[2-(2-phenylethyl)phenyl]ethyl]benzoic acid
CID 22675489
2-(2,5-dimethylpyrrol-1-yl)-4-(4-phenylpiperazine-1-carbonyl)benzoic acid
CID 118443962
4-[3-(4-hydroxy-3-methylphenyl)propyl]phthalic acid
CID 69492073
2-methyl-4-(3-phenylpropoxy)benzoic acid
CID 81293485
1,4-bis(3-phenylpropyl)benzene
CID 59467322
(carboxyamino)carbamic acid;3-phenylpropylbenzene;hydroiodide
CID 162266552
2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid
CID 68963998
1,3-bis(2-phenylethyl)benzene;1,4-bis(2-phenylethyl)benzene;1,3-bis(3-phenylpropyl)benzene;1,4-bis(3-phenylpropyl)benzene
CID 161066607
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
2-bromo-4-pentylbenzoic acid
CID 15327817
4-hexadecyl-2-methylbenzoic acid
CID 57019926

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-(3-phenylpropyl)benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-(3-phenylpropyl)benzoic acid (CID 161230600) is 2-(2,5-dimethylpyrrol-1-yl)-4-(3-phenylpropyl)benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-(3-phenylpropyl)benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-(3-phenylpropyl)benzoic acid is Cc1ccc(C)n1-c1cc(CCCc2ccccc2)ccc1C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-(3-phenylpropyl)benzoic acid?
The InChIKey is SZCVAQPGANHNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-16-11-12-17(2)23(16)21-15-19(13-14-20(21)22(24)25)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-15H,6,9-10H2,1-2H3,(H,24,25).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-(3-phenylpropyl)benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)-4-(3-phenylpropyl)benzoic acid has a molecular weight of 333.43 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-(3-phenylpropyl)benzoic acid is sourced from PubChem (CID 161230600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).