2-(4-methoxyphenyl)-1-methyl-4-phenylpyrrole-3-carboxylic acid

C19H17NO3 — CID 3730701

IUPAC2-(4-methoxyphenyl)-1-methyl-4-phenylpyrrole-3-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)c(-c3ccccc3)cn2C)cc1
InChIInChI=1S/C19H17NO3/c1-20-12-16(13-6-4-3-5-7-13)17(19(21)22)18(20)14-8-10-15(23-2)11-9-14/h3-12H,1-2H3,(H,21,22)
InChIKeyCTRZHDNZAFCQII-UHFFFAOYSA-N
MW307.35 g/mol
LogP4.07
Rot. Bonds4

About 2-(4-methoxyphenyl)-1-methyl-4-phenylpyrrole-3-carboxylic acid

2-(4-methoxyphenyl)-1-methyl-4-phenylpyrrole-3-carboxylic acid (PubChem CID 3730701) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-methyl-4-phenylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-methyl-4-phenylpyrrole-3-carboxylic acid
PubChem CID3730701
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name2-(4-methoxyphenyl)-1-methyl-4-phenylpyrrole-3-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)c(-c3ccccc3)cn2C)cc1
InChIInChI=1S/C19H17NO3/c1-20-12-16(13-6-4-3-5-7-13)17(19(21)22)18(20)14-8-10-15(23-2)11-9-14/h3-12H,1-2H3,(H,21,22)
InChIKeyCTRZHDNZAFCQII-UHFFFAOYSA-N
XLogP4.07
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-methyl-4-phenylpyrrole-3-carboxylic acid?
The IUPAC name of 2-(4-methoxyphenyl)-1-methyl-4-phenylpyrrole-3-carboxylic acid (CID 3730701) is 2-(4-methoxyphenyl)-1-methyl-4-phenylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-methyl-4-phenylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-(4-methoxyphenyl)-1-methyl-4-phenylpyrrole-3-carboxylic acid is COc1ccc(-c2c(C(=O)O)c(-c3ccccc3)cn2C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-methyl-4-phenylpyrrole-3-carboxylic acid?
The InChIKey is CTRZHDNZAFCQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-20-12-16(13-6-4-3-5-7-13)17(19(21)22)18(20)14-8-10-15(23-2)11-9-14/h3-12H,1-2H3,(H,21,22).
What are the key properties of 2-(4-methoxyphenyl)-1-methyl-4-phenylpyrrole-3-carboxylic acid?
2-(4-methoxyphenyl)-1-methyl-4-phenylpyrrole-3-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-methyl-4-phenylpyrrole-3-carboxylic acid is sourced from PubChem (CID 3730701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).