4-[(E)-2-[3,5-bis[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid

C33H24O6 — CID 53240412

IUPAC4-[(E)-2-[3,5-bis[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2cc(/C=C/c3ccc(C(=O)O)cc3)cc(/C=C/c3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C33H24O6/c34-31(35)28-13-7-22(8-14-28)1-4-25-19-26(5-2-23-9-15-29(16-10-23)32(36)37)21-27(20-25)6-3-24-11-17-30(18-12-24)33(38)39/h1-21H,(H,34,35)(H,36,37)(H,38,39)/b4-1+,5-2+,6-3+
InChIKeyDOQHEKIYWWAEKU-GZDDRBCLSA-N
MW516.55 g/mol
LogP7.29
Rot. Bonds9

About 4-[(E)-2-[3,5-bis[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid

4-[(E)-2-[3,5-bis[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid (PubChem CID 53240412) has the molecular formula C33H24O6 and a molecular weight of 516.55 g/mol. Its IUPAC name is 4-[(E)-2-[3,5-bis[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[3,5-bis[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
PubChem CID53240412
Molecular FormulaC33H24O6
Molecular Weight516.55 g/mol
Exact Mass516.16
IUPAC Name4-[(E)-2-[3,5-bis[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2cc(/C=C/c3ccc(C(=O)O)cc3)cc(/C=C/c3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C33H24O6/c34-31(35)28-13-7-22(8-14-28)1-4-25-19-26(5-2-23-9-15-29(16-10-23)32(36)37)21-27(20-25)6-3-24-11-17-30(18-12-24)33(38)39/h1-21H,(H,34,35)(H,36,37)(H,38,39)/b4-1+,5-2+,6-3+
InChIKeyDOQHEKIYWWAEKU-GZDDRBCLSA-N
XLogP7.29
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3,5-bis[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[3,5-bis[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid (CID 53240412) is 4-[(E)-2-[3,5-bis[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[3,5-bis[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[3,5-bis[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid is O=C(O)c1ccc(/C=C/c2cc(/C=C/c3ccc(C(=O)O)cc3)cc(/C=C/c3ccc(C(=O)O)cc3)c2)cc1.
What is the InChIKey of 4-[(E)-2-[3,5-bis[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid?
The InChIKey is DOQHEKIYWWAEKU-GZDDRBCLSA-N. The full InChI is InChI=1S/C33H24O6/c34-31(35)28-13-7-22(8-14-28)1-4-25-19-26(5-2-23-9-15-29(16-10-23)32(36)37)21-27(20-25)6-3-24-11-17-30(18-12-24)33(38)39/h1-21H,(H,34,35)(H,36,37)(H,38,39)/b4-1+,5-2+,6-3+.
What are the key properties of 4-[(E)-2-[3,5-bis[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid?
4-[(E)-2-[3,5-bis[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid has a molecular weight of 516.55 g/mol, XLogP of 7.29, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3,5-bis[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 53240412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).