[4-[(Z)-1-(4-formylphenyl)-2-phenylbut-1-enyl]phenyl] propanoate

C26H24O3 — CID 86760739

IUPAC[4-[(Z)-1-(4-formylphenyl)-2-phenylbut-1-enyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C26H24O3/c1-3-24(20-8-6-5-7-9-20)26(21-12-10-19(18-27)11-13-21)22-14-16-23(17-15-22)29-25(28)4-2/h5-18H,3-4H2,1-2H3/b26-24-
InChIKeyOCRXJCVYXVZOGL-LCUIJRPUSA-N
MW384.48 g/mol
LogP6.18
Rot. Bonds7

About [4-[(Z)-1-(4-formylphenyl)-2-phenylbut-1-enyl]phenyl] propanoate

[4-[(Z)-1-(4-formylphenyl)-2-phenylbut-1-enyl]phenyl] propanoate (PubChem CID 86760739) has the molecular formula C26H24O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is [4-[(Z)-1-(4-formylphenyl)-2-phenylbut-1-enyl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[(Z)-1-(4-formylphenyl)-2-phenylbut-1-enyl]phenyl] propanoate
PubChem CID86760739
Molecular FormulaC26H24O3
Molecular Weight384.48 g/mol
Exact Mass384.17
IUPAC Name[4-[(Z)-1-(4-formylphenyl)-2-phenylbut-1-enyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C26H24O3/c1-3-24(20-8-6-5-7-9-20)26(21-12-10-19(18-27)11-13-21)22-14-16-23(17-15-22)29-25(28)4-2/h5-18H,3-4H2,1-2H3/b26-24-
InChIKeyOCRXJCVYXVZOGL-LCUIJRPUSA-N
XLogP6.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(4-fluorophenyl)-2-phenylbut-1-enyl]benzaldehyde
CID 85433992
(E)-3-[4-[(Z)-1-[4-(2-chloroacetyl)oxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 58877667
(E)-3-[4-[(Z)-1-(4-benzoyloxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 11454316
(E)-3-[4-[(Z)-1-(4-methoxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enal
CID 89258153
[4-[(E)-1,2-diphenylbut-1-enyl]phenyl] 1-methylpyridin-1-ium-3-carboxylate
CID 122212678
[4-[1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 123914340
(E)-3-[4-[(E)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 22144591
phenyl propanoate
CID 161258381
1-[(Z)-1,2-diphenylbut-1-enyl]-4-methoxybenzene;ethane
CID 170597875
4-[(E)-2-(4-formylphenyl)-2-(4-methoxyphenyl)-1-phenylethenyl]benzaldehyde
CID 102406735
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
1-(methoxymethoxy)-4-[1-[4-(methoxymethoxy)phenyl]-2-phenylbut-1-enyl]benzene
CID 138319933

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-1-(4-formylphenyl)-2-phenylbut-1-enyl]phenyl] propanoate?
The IUPAC name of [4-[(Z)-1-(4-formylphenyl)-2-phenylbut-1-enyl]phenyl] propanoate (CID 86760739) is [4-[(Z)-1-(4-formylphenyl)-2-phenylbut-1-enyl]phenyl] propanoate.
What is the SMILES notation for [4-[(Z)-1-(4-formylphenyl)-2-phenylbut-1-enyl]phenyl] propanoate?
The canonical SMILES for [4-[(Z)-1-(4-formylphenyl)-2-phenylbut-1-enyl]phenyl] propanoate is CCC(=O)Oc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(C=O)cc2)cc1.
What is the InChIKey of [4-[(Z)-1-(4-formylphenyl)-2-phenylbut-1-enyl]phenyl] propanoate?
The InChIKey is OCRXJCVYXVZOGL-LCUIJRPUSA-N. The full InChI is InChI=1S/C26H24O3/c1-3-24(20-8-6-5-7-9-20)26(21-12-10-19(18-27)11-13-21)22-14-16-23(17-15-22)29-25(28)4-2/h5-18H,3-4H2,1-2H3/b26-24-.
What are the key properties of [4-[(Z)-1-(4-formylphenyl)-2-phenylbut-1-enyl]phenyl] propanoate?
[4-[(Z)-1-(4-formylphenyl)-2-phenylbut-1-enyl]phenyl] propanoate has a molecular weight of 384.48 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-1-(4-formylphenyl)-2-phenylbut-1-enyl]phenyl] propanoate is sourced from PubChem (CID 86760739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).