(E)-3-[4-[(E)-1-(4-imidazol-1-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid

C28H24N2O2 — CID 86271282

IUPAC(E)-3-[4-[(E)-1-(4-imidazol-1-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-n2ccnc2)cc1)c1ccccc1
InChIInChI=1S/C28H24N2O2/c1-2-26(22-6-4-3-5-7-22)28(23-11-8-21(9-12-23)10-17-27(31)32)24-13-15-25(16-14-24)30-19-18-29-20-30/h3-20H,2H2,1H3,(H,31,32)/b17-10+,28-26+
InChIKeySTHXDTUSPQEIPI-NVKJLCBYSA-N
MW420.51 g/mol
LogP6.34
Rot. Bonds7

About (E)-3-[4-[(E)-1-(4-imidazol-1-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-(4-imidazol-1-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 86271282) has the molecular formula C28H24N2O2 and a molecular weight of 420.51 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(4-imidazol-1-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-(4-imidazol-1-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
PubChem CID86271282
Molecular FormulaC28H24N2O2
Molecular Weight420.51 g/mol
Exact Mass420.18
IUPAC Name(E)-3-[4-[(E)-1-(4-imidazol-1-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-n2ccnc2)cc1)c1ccccc1
InChIInChI=1S/C28H24N2O2/c1-2-26(22-6-4-3-5-7-22)28(23-11-8-21(9-12-23)10-17-27(31)32)24-13-15-25(16-14-24)30-19-18-29-20-30/h3-20H,2H2,1H3,(H,31,32)/b17-10+,28-26+
InChIKeySTHXDTUSPQEIPI-NVKJLCBYSA-N
XLogP6.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(E)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 22144591
3-(4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 4961802
3-[4-(2-phenyl-1-pyrazolo[1,5-a]pyridin-5-ylbut-1-enyl)phenyl]prop-2-enoic acid
CID 66801916
(E)-3-[4-[(E)-1-imidazo[1,5-a]pyridin-7-yl-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66803347
(E)-3-[4-[(E)-1-imidazo[1,2-a]pyridin-7-yl-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 155561414
(E)-3-[4-[(E)-2-phenyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802330
(E)-3-[4-[(E)-2-phenyl-1-(triazolo[1,5-a]pyridin-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802727
(E)-3-[4-[(E)-2-phenyl-1-[4-(1H-pyrazol-5-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 86270988
(E)-3-[4-[(Z)-1-(4-benzoyloxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 11454316
3-[4-[1-(3H-benzimidazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66802302
(E)-3-[4-[(Z)-1-[4-(2-chloroacetyl)oxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 58877667
3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793318

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-(4-imidazol-1-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(4-imidazol-1-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (CID 86271282) is (E)-3-[4-[(E)-1-(4-imidazol-1-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(4-imidazol-1-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(4-imidazol-1-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-n2ccnc2)cc1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[(E)-1-(4-imidazol-1-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is STHXDTUSPQEIPI-NVKJLCBYSA-N. The full InChI is InChI=1S/C28H24N2O2/c1-2-26(22-6-4-3-5-7-22)28(23-11-8-21(9-12-23)10-17-27(31)32)24-13-15-25(16-14-24)30-19-18-29-20-30/h3-20H,2H2,1H3,(H,31,32)/b17-10+,28-26+.
What are the key properties of (E)-3-[4-[(E)-1-(4-imidazol-1-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(4-imidazol-1-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 420.51 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-(4-imidazol-1-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 86271282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).