3-[2-(5-chloro-2-phenylmethoxyphenyl)pyrrol-1-yl]benzoic acid

C24H18ClNO3 — CID 11211840

IUPAC3-[2-(5-chloro-2-phenylmethoxyphenyl)pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C24H18ClNO3/c25-19-11-12-23(29-16-17-6-2-1-3-7-17)21(15-19)22-10-5-13-26(22)20-9-4-8-18(14-20)24(27)28/h1-15H,16H2,(H,27,28)
InChIKeySMRMPFQENVWDPO-UHFFFAOYSA-N
MW403.87 g/mol
LogP6.07
Rot. Bonds6

About 3-[2-(5-chloro-2-phenylmethoxyphenyl)pyrrol-1-yl]benzoic acid

3-[2-(5-chloro-2-phenylmethoxyphenyl)pyrrol-1-yl]benzoic acid (PubChem CID 11211840) has the molecular formula C24H18ClNO3 and a molecular weight of 403.87 g/mol. Its IUPAC name is 3-[2-(5-chloro-2-phenylmethoxyphenyl)pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(5-chloro-2-phenylmethoxyphenyl)pyrrol-1-yl]benzoic acid
PubChem CID11211840
Molecular FormulaC24H18ClNO3
Molecular Weight403.87 g/mol
Exact Mass403.10
IUPAC Name3-[2-(5-chloro-2-phenylmethoxyphenyl)pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C24H18ClNO3/c25-19-11-12-23(29-16-17-6-2-1-3-7-17)21(15-19)22-10-5-13-26(22)20-9-4-8-18(14-20)24(27)28/h1-15H,16H2,(H,27,28)
InChIKeySMRMPFQENVWDPO-UHFFFAOYSA-N
XLogP6.07
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-2-phenylmethoxyphenyl)pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-(5-chloro-2-phenylmethoxyphenyl)pyrrol-1-yl]benzoic acid (CID 11211840) is 3-[2-(5-chloro-2-phenylmethoxyphenyl)pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-(5-chloro-2-phenylmethoxyphenyl)pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-(5-chloro-2-phenylmethoxyphenyl)pyrrol-1-yl]benzoic acid is O=C(O)c1cccc(-n2cccc2-c2cc(Cl)ccc2OCc2ccccc2)c1.
What is the InChIKey of 3-[2-(5-chloro-2-phenylmethoxyphenyl)pyrrol-1-yl]benzoic acid?
The InChIKey is SMRMPFQENVWDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO3/c25-19-11-12-23(29-16-17-6-2-1-3-7-17)21(15-19)22-10-5-13-26(22)20-9-4-8-18(14-20)24(27)28/h1-15H,16H2,(H,27,28).
What are the key properties of 3-[2-(5-chloro-2-phenylmethoxyphenyl)pyrrol-1-yl]benzoic acid?
3-[2-(5-chloro-2-phenylmethoxyphenyl)pyrrol-1-yl]benzoic acid has a molecular weight of 403.87 g/mol, XLogP of 6.07, 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-phenylmethoxyphenyl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 11211840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).