4-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-3-(4-methylphenyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid

C26H21NO6 — CID 50774213

IUPAC4-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-3-(4-methylphenyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid
SMILESCc1ccc(C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)C2c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H21NO6/c1-15-2-5-17(6-3-15)22-23(18-7-9-19(10-8-18)26(30)31)27(25(29)24(22)28)13-16-4-11-20-21(12-16)33-14-32-20/h2-12,23,28H,13-14H2,1H3,(H,30,31)
InChIKeyUVFGCPFJUXVRJD-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.47
Rot. Bonds5

About 4-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-3-(4-methylphenyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid

4-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-3-(4-methylphenyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid (PubChem CID 50774213) has the molecular formula C26H21NO6 and a molecular weight of 443.46 g/mol. Its IUPAC name is 4-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-3-(4-methylphenyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-3-(4-methylphenyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid
PubChem CID50774213
Molecular FormulaC26H21NO6
Molecular Weight443.46 g/mol
Exact Mass443.14
IUPAC Name4-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-3-(4-methylphenyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid
SMILESCc1ccc(C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)C2c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H21NO6/c1-15-2-5-17(6-3-15)22-23(18-7-9-19(10-8-18)26(30)31)27(25(29)24(22)28)13-16-4-11-20-21(12-16)33-14-32-20/h2-12,23,28H,13-14H2,1H3,(H,30,31)
InChIKeyUVFGCPFJUXVRJD-UHFFFAOYSA-N
XLogP4.47
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-3-(4-methylphenyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-3-(4-methylphenyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid (CID 50774213) is 4-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-3-(4-methylphenyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-3-(4-methylphenyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-3-(4-methylphenyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid is Cc1ccc(C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)C2c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-3-(4-methylphenyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid?
The InChIKey is UVFGCPFJUXVRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO6/c1-15-2-5-17(6-3-15)22-23(18-7-9-19(10-8-18)26(30)31)27(25(29)24(22)28)13-16-4-11-20-21(12-16)33-14-32-20/h2-12,23,28H,13-14H2,1H3,(H,30,31).
What are the key properties of 4-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-3-(4-methylphenyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid?
4-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-3-(4-methylphenyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid has a molecular weight of 443.46 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-3-(4-methylphenyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 50774213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).