2-benzhydrylidene-3-oxopent-4-enal

C18H14O2 — CID 173089828

IUPAC2-benzhydrylidene-3-oxopent-4-enal
SMILESC=CC(=O)C(C=O)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H14O2/c1-2-17(20)16(13-19)18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h2-13H,1H2
InChIKeyZRGFOORIAHVZRH-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.44
Rot. Bonds5

About 2-benzhydrylidene-3-oxopent-4-enal

2-benzhydrylidene-3-oxopent-4-enal (PubChem CID 173089828) has the molecular formula C18H14O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-benzhydrylidene-3-oxopent-4-enal.

Molecular Properties

Compound Name2-benzhydrylidene-3-oxopent-4-enal
PubChem CID173089828
Molecular FormulaC18H14O2
Molecular Weight262.31 g/mol
Exact Mass262.10
IUPAC Name2-benzhydrylidene-3-oxopent-4-enal
SMILESC=CC(=O)C(C=O)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H14O2/c1-2-17(20)16(13-19)18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h2-13H,1H2
InChIKeyZRGFOORIAHVZRH-UHFFFAOYSA-N
XLogP3.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

benzoic acid;formic acid;prop-2-enoic acid
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1-phenylethanone;prop-2-enoic acid
CID 67861534
methanamine;1-phenylprop-2-en-1-one
CID 91395058
(E)-3-benzhydrylidenehex-4-en-2-one
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chloroethene;diphenylmethanone
CID 159955636
styrene;1,2,2-triphenylethenylbenzene
CID 161183519
sodium;hydride;3-oxo-3-phenylpropanal
CID 173206962
acetaldehyde;buta-1,3-dien-2-ylbenzene
CID 23325207
2-phenylprop-2-enoic acid;prop-2-enoic acid
CID 70022748
benzoic acid;formic acid
CID 175360098

Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylidene-3-oxopent-4-enal?
The IUPAC name of 2-benzhydrylidene-3-oxopent-4-enal (CID 173089828) is 2-benzhydrylidene-3-oxopent-4-enal.
What is the SMILES notation for 2-benzhydrylidene-3-oxopent-4-enal?
The canonical SMILES for 2-benzhydrylidene-3-oxopent-4-enal is C=CC(=O)C(C=O)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydrylidene-3-oxopent-4-enal?
The InChIKey is ZRGFOORIAHVZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2/c1-2-17(20)16(13-19)18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h2-13H,1H2.
What are the key properties of 2-benzhydrylidene-3-oxopent-4-enal?
2-benzhydrylidene-3-oxopent-4-enal has a molecular weight of 262.31 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylidene-3-oxopent-4-enal is sourced from PubChem (CID 173089828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).