3-[4-(carboxymethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid

C20H17NO4 — CID 135385903

IUPAC3-[4-(carboxymethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid
SMILESCc1c(-c2ccccc2)[nH]c(C(=O)O)c1-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C20H17NO4/c1-12-17(14-9-7-13(8-10-14)11-16(22)23)19(20(24)25)21-18(12)15-5-3-2-4-6-15/h2-10,21H,11H2,1H3,(H,22,23)(H,24,25)
InChIKeyJKQPFRQIVPDAIA-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.98
Rot. Bonds5

About 3-[4-(carboxymethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid

3-[4-(carboxymethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid (PubChem CID 135385903) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[4-(carboxymethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(carboxymethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid
PubChem CID135385903
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name3-[4-(carboxymethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid
SMILESCc1c(-c2ccccc2)[nH]c(C(=O)O)c1-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C20H17NO4/c1-12-17(14-9-7-13(8-10-14)11-16(22)23)19(20(24)25)21-18(12)15-5-3-2-4-6-15/h2-10,21H,11H2,1H3,(H,22,23)(H,24,25)
InChIKeyJKQPFRQIVPDAIA-UHFFFAOYSA-N
XLogP3.98
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(carboxymethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[4-(carboxymethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid (CID 135385903) is 3-[4-(carboxymethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[4-(carboxymethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[4-(carboxymethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid is Cc1c(-c2ccccc2)[nH]c(C(=O)O)c1-c1ccc(CC(=O)O)cc1.
What is the InChIKey of 3-[4-(carboxymethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is JKQPFRQIVPDAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-12-17(14-9-7-13(8-10-14)11-16(22)23)19(20(24)25)21-18(12)15-5-3-2-4-6-15/h2-10,21H,11H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-[4-(carboxymethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid?
3-[4-(carboxymethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(carboxymethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 135385903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).