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

C21H18N2O4 — CID 59477522

IUPAC4-[3-cyano-4-[2-(4-methoxyphenyl)ethyl]pyrrol-1-yl]-2-hydroxybenzoic acid
SMILESCOc1ccc(CCc2cn(-c3ccc(C(=O)O)c(O)c3)cc2C#N)cc1
InChIInChI=1S/C21H18N2O4/c1-27-18-7-3-14(4-8-18)2-5-15-12-23(13-16(15)11-22)17-6-9-19(21(25)26)20(24)10-17/h3-4,6-10,12-13,24H,2,5H2,1H3,(H,25,26)
InChIKeyYEYWKCZXGBBFGE-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.55
Rot. Bonds6

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

4-[3-cyano-4-[2-(4-methoxyphenyl)ethyl]pyrrol-1-yl]-2-hydroxybenzoic acid (PubChem CID 59477522) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-[3-cyano-4-[2-(4-methoxyphenyl)ethyl]pyrrol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-cyano-4-[2-(4-methoxyphenyl)ethyl]pyrrol-1-yl]-2-hydroxybenzoic acid
PubChem CID59477522
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name4-[3-cyano-4-[2-(4-methoxyphenyl)ethyl]pyrrol-1-yl]-2-hydroxybenzoic acid
SMILESCOc1ccc(CCc2cn(-c3ccc(C(=O)O)c(O)c3)cc2C#N)cc1
InChIInChI=1S/C21H18N2O4/c1-27-18-7-3-14(4-8-18)2-5-15-12-23(13-16(15)11-22)17-6-9-19(21(25)26)20(24)10-17/h3-4,6-10,12-13,24H,2,5H2,1H3,(H,25,26)
InChIKeyYEYWKCZXGBBFGE-UHFFFAOYSA-N
XLogP3.55
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.55
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-(4-methoxyphenyl)ethyl]pyrrol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-cyano-4-[2-(4-methoxyphenyl)ethyl]pyrrol-1-yl]-2-hydroxybenzoic acid (CID 59477522) is 4-[3-cyano-4-[2-(4-methoxyphenyl)ethyl]pyrrol-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-cyano-4-[2-(4-methoxyphenyl)ethyl]pyrrol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-cyano-4-[2-(4-methoxyphenyl)ethyl]pyrrol-1-yl]-2-hydroxybenzoic acid is COc1ccc(CCc2cn(-c3ccc(C(=O)O)c(O)c3)cc2C#N)cc1.
What is the InChIKey of 4-[3-cyano-4-[2-(4-methoxyphenyl)ethyl]pyrrol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is YEYWKCZXGBBFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-27-18-7-3-14(4-8-18)2-5-15-12-23(13-16(15)11-22)17-6-9-19(21(25)26)20(24)10-17/h3-4,6-10,12-13,24H,2,5H2,1H3,(H,25,26).
What are the key properties of 4-[3-cyano-4-[2-(4-methoxyphenyl)ethyl]pyrrol-1-yl]-2-hydroxybenzoic acid?
4-[3-cyano-4-[2-(4-methoxyphenyl)ethyl]pyrrol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 362.39 g/mol, XLogP of 3.55, 6 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-(4-methoxyphenyl)ethyl]pyrrol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 59477522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).