2-phenylprop-2-enal;(E)-3-phenylprop-2-enal;1-phenylprop-2-en-1-one

C27H24O3 — CID 159261469

IUPAC2-phenylprop-2-enal;(E)-3-phenylprop-2-enal;1-phenylprop-2-en-1-one
SMILESC=C(C=O)c1ccccc1.C=CC(=O)c1ccccc1.O=C/C=C/c1ccccc1
InChIInChI=1S/3C9H8O/c1-8(7-10)9-5-3-2-4-6-9;1-2-9(10)8-6-4-3-5-7-8;10-8-4-7-9-5-2-1-3-6-9/h2*2-7H,1H2;1-8H/b;;7-4+
InChIKeyKWOIMQZOGCKXSC-NSBWIVAZSA-N
MW396.49 g/mol
LogP5.85
Rot. Bonds6

About 2-phenylprop-2-enal;(E)-3-phenylprop-2-enal;1-phenylprop-2-en-1-one

2-phenylprop-2-enal;(E)-3-phenylprop-2-enal;1-phenylprop-2-en-1-one (PubChem CID 159261469) has the molecular formula C27H24O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-phenylprop-2-enal;(E)-3-phenylprop-2-enal;1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name2-phenylprop-2-enal;(E)-3-phenylprop-2-enal;1-phenylprop-2-en-1-one
PubChem CID159261469
Molecular FormulaC27H24O3
Molecular Weight396.49 g/mol
Exact Mass396.17
IUPAC Name2-phenylprop-2-enal;(E)-3-phenylprop-2-enal;1-phenylprop-2-en-1-one
SMILESC=C(C=O)c1ccccc1.C=CC(=O)c1ccccc1.O=C/C=C/c1ccccc1
InChIInChI=1S/3C9H8O/c1-8(7-10)9-5-3-2-4-6-9;1-2-9(10)8-6-4-3-5-7-8;10-8-4-7-9-5-2-1-3-6-9/h2*2-7H,1H2;1-8H/b;;7-4+
InChIKeyKWOIMQZOGCKXSC-NSBWIVAZSA-N
XLogP5.85
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

alumane;(E)-3-phenylprop-2-enal
CID 173462374
methanamine;1-phenylprop-2-en-1-one
CID 91395058
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CID 155351611
phenol;(E)-3-phenylprop-2-enal
CID 159568112
3-phenylprop-2-enal;propan-2-ol
CID 158457423
acetaldehyde;buta-1,3-dien-2-ylbenzene
CID 23325207
(E)-3-phenylprop-2-enal;[(E)-prop-1-enyl]benzene
CID 22568680
[(1Z,3E)-4-phenylhexa-1,3,5-trienyl]benzene
CID 145204139
7-phenylhepta-1,4,6-trien-3-one
CID 85345780
[(1E,3E)-4-phenylhexa-1,3,5-trienyl]benzene
CID 14747138
2,5-diphenylpenta-2,4-dienal
CID 173316530
(2R)-2-hydroxy-2-phenylacetic acid;(E)-3-phenylprop-2-enal
CID 175262474

Frequently Asked Questions

What is the IUPAC name of 2-phenylprop-2-enal;(E)-3-phenylprop-2-enal;1-phenylprop-2-en-1-one?
The IUPAC name of 2-phenylprop-2-enal;(E)-3-phenylprop-2-enal;1-phenylprop-2-en-1-one (CID 159261469) is 2-phenylprop-2-enal;(E)-3-phenylprop-2-enal;1-phenylprop-2-en-1-one.
What is the SMILES notation for 2-phenylprop-2-enal;(E)-3-phenylprop-2-enal;1-phenylprop-2-en-1-one?
The canonical SMILES for 2-phenylprop-2-enal;(E)-3-phenylprop-2-enal;1-phenylprop-2-en-1-one is C=C(C=O)c1ccccc1.C=CC(=O)c1ccccc1.O=C/C=C/c1ccccc1.
What is the InChIKey of 2-phenylprop-2-enal;(E)-3-phenylprop-2-enal;1-phenylprop-2-en-1-one?
The InChIKey is KWOIMQZOGCKXSC-NSBWIVAZSA-N. The full InChI is InChI=1S/3C9H8O/c1-8(7-10)9-5-3-2-4-6-9;1-2-9(10)8-6-4-3-5-7-8;10-8-4-7-9-5-2-1-3-6-9/h2*2-7H,1H2;1-8H/b;;7-4+.
What are the key properties of 2-phenylprop-2-enal;(E)-3-phenylprop-2-enal;1-phenylprop-2-en-1-one?
2-phenylprop-2-enal;(E)-3-phenylprop-2-enal;1-phenylprop-2-en-1-one has a molecular weight of 396.49 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylprop-2-enal;(E)-3-phenylprop-2-enal;1-phenylprop-2-en-1-one is sourced from PubChem (CID 159261469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).