3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal

C15H12O2 — CID 174742915

IUPAC3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal
SMILESO=CC(=O)C(=Cc1ccccc1)C1C=CC=C1
InChIInChI=1S/C15H12O2/c16-11-15(17)14(13-8-4-5-9-13)10-12-6-2-1-3-7-12/h1-11,13H
InChIKeyVBAZFGUNEKQIKI-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.58
Rot. Bonds4

About 3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal

3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal (PubChem CID 174742915) has the molecular formula C15H12O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal.

Molecular Properties

Compound Name3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal
PubChem CID174742915
Molecular FormulaC15H12O2
Molecular Weight224.26 g/mol
Exact Mass224.08
IUPAC Name3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal
SMILESO=CC(=O)C(=Cc1ccccc1)C1C=CC=C1
InChIInChI=1S/C15H12O2/c16-11-15(17)14(13-8-4-5-9-13)10-12-6-2-1-3-7-12/h1-11,13H
InChIKeyVBAZFGUNEKQIKI-UHFFFAOYSA-N
XLogP2.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal;cyclopentane;iron
CID 174742914
2-fluoro-3-phenylprop-2-enal
CID 54285949
CID 174825448
CID 174825448
2,4-diamino-1,5-diphenylpenta-1,4-dien-3-one
CID 66616036
2-amino-3-phenylprop-2-enamide
CID 70617640
3-oxo-1-phenylprop-1-ene-2-sulfonic acid
CID 87126626
(Z)-2-cyclohexyl-3-phenylprop-2-enoic acid
CID 15445735
CID 175911579
CID 175911579
(E)-1-cyclopenta-2,4-dien-1-yl-3-(3-phenylphenyl)prop-2-en-1-one
CID 101270243
2-benzylidenebutanediamide
CID 141083330
2-(hydroxymethoxy)-3-phenylprop-2-enal
CID 54119868
2-hydroxy-3-phenylprop-2-enoic acid;methane
CID 66953163

Frequently Asked Questions

What is the IUPAC name of 3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal?
The IUPAC name of 3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal (CID 174742915) is 3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal.
What is the SMILES notation for 3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal?
The canonical SMILES for 3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal is O=CC(=O)C(=Cc1ccccc1)C1C=CC=C1.
What is the InChIKey of 3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal?
The InChIKey is VBAZFGUNEKQIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2/c16-11-15(17)14(13-8-4-5-9-13)10-12-6-2-1-3-7-12/h1-11,13H.
What are the key properties of 3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal?
3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal has a molecular weight of 224.26 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopenta-2,4-dien-1-yl-2-oxo-4-phenylbut-3-enal is sourced from PubChem (CID 174742915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).