4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid

C19H14N2O4 — CID 59478039

IUPAC4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
SMILESCOc1ccccc1-c1cn(-c2ccc(C(=O)O)c(O)c2)cc1C#N
InChIInChI=1S/C19H14N2O4/c1-25-18-5-3-2-4-14(18)16-11-21(10-12(16)9-20)13-6-7-15(19(23)24)17(22)8-13/h2-8,10-11,22H,1H3,(H,23,24)
InChIKeyMHQOMNZGJCCAEZ-UHFFFAOYSA-N
MW334.33 g/mol
LogP3.43
Rot. Bonds4

About 4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid

4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid (PubChem CID 59478039) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is 4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
PubChem CID59478039
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Name4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
SMILESCOc1ccccc1-c1cn(-c2ccc(C(=O)O)c(O)c2)cc1C#N
InChIInChI=1S/C19H14N2O4/c1-25-18-5-3-2-4-14(18)16-11-21(10-12(16)9-20)13-6-7-15(19(23)24)17(22)8-13/h2-8,10-11,22H,1H3,(H,23,24)
InChIKeyMHQOMNZGJCCAEZ-UHFFFAOYSA-N
XLogP3.43
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid (CID 59478039) is 4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid is COc1ccccc1-c1cn(-c2ccc(C(=O)O)c(O)c2)cc1C#N.
What is the InChIKey of 4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is MHQOMNZGJCCAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4/c1-25-18-5-3-2-4-14(18)16-11-21(10-12(16)9-20)13-6-7-15(19(23)24)17(22)8-13/h2-8,10-11,22H,1H3,(H,23,24).
What are the key properties of 4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid?
4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 334.33 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 59478039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).