(1E)-buta-1,3-dien-1-ol;4-phenylbenzaldehyde;(E)-3-(4-phenylphenyl)prop-2-enal

C32H28O3 — CID 161398149

IUPAC(1E)-buta-1,3-dien-1-ol;4-phenylbenzaldehyde;(E)-3-(4-phenylphenyl)prop-2-enal
SMILESC=C/C=C/O.O=C/C=C/c1ccc(-c2ccccc2)cc1.O=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C15H12O.C13H10O.C4H6O/c16-12-4-5-13-8-10-15(11-9-13)14-6-2-1-3-7-14;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-2-3-4-5/h1-12H;1-10H;2-5H,1H2/b5-4+;;4-3+
InChIKeyVTWLKZASNOCXIU-WUBHIYFPSA-N
MW460.57 g/mol
LogP7.98
Rot. Bonds6

About (1E)-buta-1,3-dien-1-ol;4-phenylbenzaldehyde;(E)-3-(4-phenylphenyl)prop-2-enal

(1E)-buta-1,3-dien-1-ol;4-phenylbenzaldehyde;(E)-3-(4-phenylphenyl)prop-2-enal (PubChem CID 161398149) has the molecular formula C32H28O3 and a molecular weight of 460.57 g/mol. Its IUPAC name is (1E)-buta-1,3-dien-1-ol;4-phenylbenzaldehyde;(E)-3-(4-phenylphenyl)prop-2-enal.

Molecular Properties

Compound Name(1E)-buta-1,3-dien-1-ol;4-phenylbenzaldehyde;(E)-3-(4-phenylphenyl)prop-2-enal
PubChem CID161398149
Molecular FormulaC32H28O3
Molecular Weight460.57 g/mol
Exact Mass460.20
IUPAC Name(1E)-buta-1,3-dien-1-ol;4-phenylbenzaldehyde;(E)-3-(4-phenylphenyl)prop-2-enal
SMILESC=C/C=C/O.O=C/C=C/c1ccc(-c2ccccc2)cc1.O=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C15H12O.C13H10O.C4H6O/c16-12-4-5-13-8-10-15(11-9-13)14-6-2-1-3-7-14;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-2-3-4-5/h1-12H;1-10H;2-5H,1H2/b5-4+;;4-3+
InChIKeyVTWLKZASNOCXIU-WUBHIYFPSA-N
XLogP7.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(4-phenylbuta-1,3-dienyl)benzaldehyde
CID 71360938
1-phenyl-4-[(1Z,3E)-4-(4-phenylphenyl)buta-1,3-dienyl]benzene
CID 54609084
alumane;(E)-3-phenylprop-2-enal
CID 173462374
1-[(1E)-buta-1,3-dienyl]-4-(4-phenoxyphenyl)benzene
CID 141094206
acetaldehyde;buta-1,3-dienylbenzene
CID 173416032
phenol;(E)-3-phenylprop-2-enal
CID 159568112
ethane-1,2-diol;(Z)-3-phenylprop-2-enal
CID 155351611
4-[2-[2-[2-(4-formylphenyl)ethenyl]-4-phenylphenyl]ethenyl]benzaldehyde
CID 86211180
carbonic acid;hexa-1,3,5-trienylbenzene
CID 118450762
4-[2-(4-phenylphenyl)ethynyl]benzaldehyde
CID 11358016
3-phenylprop-2-enal;propan-2-ol
CID 158457423
benzene;buta-1,3-dienylbenzene;ethene
CID 174664809

Frequently Asked Questions

What is the IUPAC name of (1E)-buta-1,3-dien-1-ol;4-phenylbenzaldehyde;(E)-3-(4-phenylphenyl)prop-2-enal?
The IUPAC name of (1E)-buta-1,3-dien-1-ol;4-phenylbenzaldehyde;(E)-3-(4-phenylphenyl)prop-2-enal (CID 161398149) is (1E)-buta-1,3-dien-1-ol;4-phenylbenzaldehyde;(E)-3-(4-phenylphenyl)prop-2-enal.
What is the SMILES notation for (1E)-buta-1,3-dien-1-ol;4-phenylbenzaldehyde;(E)-3-(4-phenylphenyl)prop-2-enal?
The canonical SMILES for (1E)-buta-1,3-dien-1-ol;4-phenylbenzaldehyde;(E)-3-(4-phenylphenyl)prop-2-enal is C=C/C=C/O.O=C/C=C/c1ccc(-c2ccccc2)cc1.O=Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (1E)-buta-1,3-dien-1-ol;4-phenylbenzaldehyde;(E)-3-(4-phenylphenyl)prop-2-enal?
The InChIKey is VTWLKZASNOCXIU-WUBHIYFPSA-N. The full InChI is InChI=1S/C15H12O.C13H10O.C4H6O/c16-12-4-5-13-8-10-15(11-9-13)14-6-2-1-3-7-14;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-2-3-4-5/h1-12H;1-10H;2-5H,1H2/b5-4+;;4-3+.
What are the key properties of (1E)-buta-1,3-dien-1-ol;4-phenylbenzaldehyde;(E)-3-(4-phenylphenyl)prop-2-enal?
(1E)-buta-1,3-dien-1-ol;4-phenylbenzaldehyde;(E)-3-(4-phenylphenyl)prop-2-enal has a molecular weight of 460.57 g/mol, XLogP of 7.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-buta-1,3-dien-1-ol;4-phenylbenzaldehyde;(E)-3-(4-phenylphenyl)prop-2-enal is sourced from PubChem (CID 161398149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).