1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid

C25H20ClNO3 — CID 25030432

IUPAC1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(OCc3ccccc3)cc2)cn1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H20ClNO3/c26-22-10-6-18(7-11-22)15-27-16-21(14-24(27)25(28)29)20-8-12-23(13-9-20)30-17-19-4-2-1-3-5-19/h1-14,16H,15,17H2,(H,28,29)
InChIKeyFPDRWXZXUCITKV-UHFFFAOYSA-N
MW417.89 g/mol
LogP6.13
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid

1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid (PubChem CID 25030432) has the molecular formula C25H20ClNO3 and a molecular weight of 417.89 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
PubChem CID25030432
Molecular FormulaC25H20ClNO3
Molecular Weight417.89 g/mol
Exact Mass417.11
IUPAC Name1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(OCc3ccccc3)cc2)cn1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H20ClNO3/c26-22-10-6-18(7-11-22)15-27-16-21(14-24(27)25(28)29)20-8-12-23(13-9-20)30-17-19-4-2-1-3-5-19/h1-14,16H,15,17H2,(H,28,29)
InChIKeyFPDRWXZXUCITKV-UHFFFAOYSA-N
XLogP6.13
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.89
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030200
1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030436
1-octyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030434
1-[(2-chlorophenyl)methyl]-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid
CID 141148579
1-[(4-chlorophenyl)methyl]-3-(4-phenylmethoxyphenyl)pyrrole
CID 141148615
4-chloro-2-(4-phenylmethoxyphenyl)benzoic acid
CID 53228734
[4-[(4-chlorophenyl)methoxy]phenyl] hydrogen carbonate
CID 146594775
1-benzyl-4-[(4-chlorophenyl)methoxy]benzene
CID 54328540
1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic acid
CID 130469351
methyl 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 174538245
(4-phenylmethoxyphenyl) 4-chloro-2-fluorobenzoate
CID 18204640
dimethyl 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 4591437

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid (CID 25030432) is 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid is O=C(O)c1cc(-c2ccc(OCc3ccccc3)cc2)cn1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid?
The InChIKey is FPDRWXZXUCITKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO3/c26-22-10-6-18(7-11-22)15-27-16-21(14-24(27)25(28)29)20-8-12-23(13-9-20)30-17-19-4-2-1-3-5-19/h1-14,16H,15,17H2,(H,28,29).
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid?
1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid has a molecular weight of 417.89 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 25030432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).