3-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid

C24H24ClNO3 — CID 11224226

IUPAC3-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(Cl)ccc2OCC2CCCC2)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C24H24ClNO3/c1-16-9-11-22(26(16)20-8-4-7-18(13-20)24(27)28)21-14-19(25)10-12-23(21)29-15-17-5-2-3-6-17/h4,7-14,17H,2-3,5-6,15H2,1H3,(H,27,28)
InChIKeyVZRLQMMLYIHNCZ-UHFFFAOYSA-N
MW409.91 g/mol
LogP6.37
Rot. Bonds6

About 3-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid

3-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid (PubChem CID 11224226) has the molecular formula C24H24ClNO3 and a molecular weight of 409.91 g/mol. Its IUPAC name is 3-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid
PubChem CID11224226
Molecular FormulaC24H24ClNO3
Molecular Weight409.91 g/mol
Exact Mass409.14
IUPAC Name3-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(Cl)ccc2OCC2CCCC2)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C24H24ClNO3/c1-16-9-11-22(26(16)20-8-4-7-18(13-20)24(27)28)21-14-19(25)10-12-23(21)29-15-17-5-2-3-6-17/h4,7-14,17H,2-3,5-6,15H2,1H3,(H,27,28)
InChIKeyVZRLQMMLYIHNCZ-UHFFFAOYSA-N
XLogP6.37
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.91
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

6-(2-(5-Chloro-2-(((2,4-difluorophenyl)methyl)oxy)phenyl)-1-cyclopenten-1-yl)-2-pyridinecarboxylic acid
CID 10238338
5-[2-[5-Chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid
CID 10095268
3-(2-(2-(benzyloxy)-5-chlorophenyl)-1H-pyrrol-1-yl)benzoic acid
CID 11211840
3-(2-(2-(benzyloxy)-5-chlorophenyl)-5-methyl-1H-pyrrol-1-yl)benzoic acid
CID 11640317
3-[2-[5-Bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 10052747
3-Amino-5-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-2-methylbenzoic acid
CID 10253022
5-[2-[5-Chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid
CID 10322359
3-Acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 10345568
3-{2-[5-Chloro-2-(benzyloxy)-phenyl]-5-methyl-pyrrol-1yl}-N-[(S)-1-phenyl-ethyl]-benzamide
CID 10369424
3-{2-[5-Chloro-2-(benzyloxy)-phenyl]-5-methyl-pyrrol-1-yl}-5-methoxycarbonylamino-benzoic acid
CID 10390894
3-[2-[5-Bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 11213683
3-[2-[5-Bromo-2-(2-methylpropoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 11224723

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid (CID 11224226) is 3-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid is Cc1ccc(-c2cc(Cl)ccc2OCC2CCCC2)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The InChIKey is VZRLQMMLYIHNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO3/c1-16-9-11-22(26(16)20-8-4-7-18(13-20)24(27)28)21-14-19(25)10-12-23(21)29-15-17-5-2-3-6-17/h4,7-14,17H,2-3,5-6,15H2,1H3,(H,27,28).
What are the key properties of 3-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid?
3-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid has a molecular weight of 409.91 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-chloro-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 11224226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).