4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoic acid

C22H17NO2 — CID 155532268

IUPAC4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2ccc(/C=C/c3ccncc3)cc2)cc1
InChIInChI=1S/C22H17NO2/c24-22(25)21-11-9-19(10-12-21)6-5-17-1-3-18(4-2-17)7-8-20-13-15-23-16-14-20/h1-16H,(H,24,25)/b6-5+,8-7+
InChIKeyAHIJQNAQBMKURX-BSWSSELBSA-N
MW327.38 g/mol
LogP5.12
Rot. Bonds5

About 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoic acid

4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoic acid (PubChem CID 155532268) has the molecular formula C22H17NO2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoic acid
PubChem CID155532268
Molecular FormulaC22H17NO2
Molecular Weight327.38 g/mol
Exact Mass327.13
IUPAC Name4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2ccc(/C=C/c3ccncc3)cc2)cc1
InChIInChI=1S/C22H17NO2/c24-22(25)21-11-9-19(10-12-21)6-5-17-1-3-18(4-2-17)7-8-20-13-15-23-16-14-20/h1-16H,(H,24,25)/b6-5+,8-7+
InChIKeyAHIJQNAQBMKURX-BSWSSELBSA-N
XLogP5.12
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.38
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoic acid (CID 155532268) is 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoic acid is O=C(O)c1ccc(/C=C/c2ccc(/C=C/c3ccncc3)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoic acid?
The InChIKey is AHIJQNAQBMKURX-BSWSSELBSA-N. The full InChI is InChI=1S/C22H17NO2/c24-22(25)21-11-9-19(10-12-21)6-5-17-1-3-18(4-2-17)7-8-20-13-15-23-16-14-20/h1-16H,(H,24,25)/b6-5+,8-7+.
What are the key properties of 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoic acid?
4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 155532268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).