4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoic acid

C28H24N2O6 — CID 135474743

IUPAC4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoic acid
SMILESCOc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc(C(=O)O)cc3)n2)ccc1O
InChIInChI=1S/C28H24N2O6/c1-35-26-15-18(5-13-24(26)31)3-9-21-17-23(10-4-19-6-14-25(32)27(16-19)36-2)30(29-21)22-11-7-20(8-12-22)28(33)34/h3-17,31-32H,1-2H3,(H,33,34)/b9-3+,10-4+
InChIKeyYGYTXIIKPGDXIO-LQIBPGRFSA-N
MW484.51 g/mol
LogP5.34
Rot. Bonds8

About 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoic acid

4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoic acid (PubChem CID 135474743) has the molecular formula C28H24N2O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoic acid
PubChem CID135474743
Molecular FormulaC28H24N2O6
Molecular Weight484.51 g/mol
Exact Mass484.16
IUPAC Name4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoic acid
SMILESCOc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc(C(=O)O)cc3)n2)ccc1O
InChIInChI=1S/C28H24N2O6/c1-35-26-15-18(5-13-24(26)31)3-9-21-17-23(10-4-19-6-14-25(32)27(16-19)36-2)30(29-21)22-11-7-20(8-12-22)28(33)34/h3-17,31-32H,1-2H3,(H,33,34)/b9-3+,10-4+
InChIKeyYGYTXIIKPGDXIO-LQIBPGRFSA-N
XLogP5.34
TPSA114.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoic acid (CID 135474743) is 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoic acid is COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc(C(=O)O)cc3)n2)ccc1O.
What is the InChIKey of 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoic acid?
The InChIKey is YGYTXIIKPGDXIO-LQIBPGRFSA-N. The full InChI is InChI=1S/C28H24N2O6/c1-35-26-15-18(5-13-24(26)31)3-9-21-17-23(10-4-19-6-14-25(32)27(16-19)36-2)30(29-21)22-11-7-20(8-12-22)28(33)34/h3-17,31-32H,1-2H3,(H,33,34)/b9-3+,10-4+.
What are the key properties of 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoic acid?
4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoic acid has a molecular weight of 484.51 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 135474743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).