4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid

C19H14N2O2 — CID 118052357

IUPAC4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid
SMILESCc1cc(-n2cc(C#N)c(-c3ccccc3)c2)ccc1C(=O)O
InChIInChI=1S/C19H14N2O2/c1-13-9-16(7-8-17(13)19(22)23)21-11-15(10-20)18(12-21)14-5-3-2-4-6-14/h2-9,11-12H,1H3,(H,22,23)
InChIKeyLQDMMIHADHJMIH-UHFFFAOYSA-N
MW302.33 g/mol
LogP4.02
Rot. Bonds3

About 4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid

4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid (PubChem CID 118052357) has the molecular formula C19H14N2O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid
PubChem CID118052357
Molecular FormulaC19H14N2O2
Molecular Weight302.33 g/mol
Exact Mass302.11
IUPAC Name4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid
SMILESCc1cc(-n2cc(C#N)c(-c3ccccc3)c2)ccc1C(=O)O
InChIInChI=1S/C19H14N2O2/c1-13-9-16(7-8-17(13)19(22)23)21-11-15(10-20)18(12-21)14-5-3-2-4-6-14/h2-9,11-12H,1H3,(H,22,23)
InChIKeyLQDMMIHADHJMIH-UHFFFAOYSA-N
XLogP4.02
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid?
The IUPAC name of 4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid (CID 118052357) is 4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid.
What is the SMILES notation for 4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid?
The canonical SMILES for 4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid is Cc1cc(-n2cc(C#N)c(-c3ccccc3)c2)ccc1C(=O)O.
What is the InChIKey of 4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid?
The InChIKey is LQDMMIHADHJMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2/c1-13-9-16(7-8-17(13)19(22)23)21-11-15(10-20)18(12-21)14-5-3-2-4-6-14/h2-9,11-12H,1H3,(H,22,23).
What are the key properties of 4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid?
4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid has a molecular weight of 302.33 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid is sourced from PubChem (CID 118052357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).