4-[2-(5-chloro-2-phenoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid

C24H18ClNO3 — CID 91584165

IUPAC4-[2-(5-chloro-2-phenoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(Cl)ccc2Oc2ccccc2)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H18ClNO3/c1-16-7-13-22(26(16)19-11-8-17(9-12-19)24(27)28)21-15-18(25)10-14-23(21)29-20-5-3-2-4-6-20/h2-15H,1H3,(H,27,28)
InChIKeyDDPZKIUEFADOSQ-UHFFFAOYSA-N
MW403.87 g/mol
LogP6.60
Rot. Bonds5

About 4-[2-(5-chloro-2-phenoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid

4-[2-(5-chloro-2-phenoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid (PubChem CID 91584165) has the molecular formula C24H18ClNO3 and a molecular weight of 403.87 g/mol. Its IUPAC name is 4-[2-(5-chloro-2-phenoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(5-chloro-2-phenoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid
PubChem CID91584165
Molecular FormulaC24H18ClNO3
Molecular Weight403.87 g/mol
Exact Mass403.10
IUPAC Name4-[2-(5-chloro-2-phenoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(Cl)ccc2Oc2ccccc2)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H18ClNO3/c1-16-7-13-22(26(16)19-11-8-17(9-12-19)24(27)28)21-15-18(25)10-14-23(21)29-20-5-3-2-4-6-20/h2-15H,1H3,(H,27,28)
InChIKeyDDPZKIUEFADOSQ-UHFFFAOYSA-N
XLogP6.60
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 56.60
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

4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid;4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide
CID 160694282
3-amino-5-[2-[5-chloro-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 10322418
ethyl 5-chloro-2-phenoxybenzoate
CID 11652014
5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid
CID 58854417
2-[[5-(5-chloro-2-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2481133
3,4-diphenoxybenzoic acid
CID 70590459
N-(5-chloro-2-phenoxyphenyl)-4-methylbenzamide
CID 956260
N-[4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]phenyl]sulfonylcyclohexa-1,3,4,5-tetraene-1-carboxamide
CID 142835371
3-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid
CID 58854492
ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate
CID 58854443
2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid
CID 58854194
(3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275062

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-2-phenoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-(5-chloro-2-phenoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid (CID 91584165) is 4-[2-(5-chloro-2-phenoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-(5-chloro-2-phenoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-(5-chloro-2-phenoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid is Cc1ccc(-c2cc(Cl)ccc2Oc2ccccc2)n1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(5-chloro-2-phenoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid?
The InChIKey is DDPZKIUEFADOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO3/c1-16-7-13-22(26(16)19-11-8-17(9-12-19)24(27)28)21-15-18(25)10-14-23(21)29-20-5-3-2-4-6-20/h2-15H,1H3,(H,27,28).
What are the key properties of 4-[2-(5-chloro-2-phenoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid?
4-[2-(5-chloro-2-phenoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid has a molecular weight of 403.87 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-2-phenoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 91584165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).