(4E)-7-benzoyl-5-phenyl-2,3,6,7-tetrahydrooxocin-8-one

C20H18O3 — CID 135066563

IUPAC(4E)-7-benzoyl-5-phenyl-2,3,6,7-tetrahydrooxocin-8-one
SMILESO=C1OCC/C=C(/c2ccccc2)CC1C(=O)c1ccccc1
InChIInChI=1S/C20H18O3/c21-19(16-10-5-2-6-11-16)18-14-17(12-7-13-23-20(18)22)15-8-3-1-4-9-15/h1-6,8-12,18H,7,13-14H2/b17-12+
InChIKeyYGSMOHQPNNXXAD-SFQUDFHCSA-N
MW306.36 g/mol
LogP3.91
Rot. Bonds3

About (4E)-7-benzoyl-5-phenyl-2,3,6,7-tetrahydrooxocin-8-one

(4E)-7-benzoyl-5-phenyl-2,3,6,7-tetrahydrooxocin-8-one (PubChem CID 135066563) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is (4E)-7-benzoyl-5-phenyl-2,3,6,7-tetrahydrooxocin-8-one.

Molecular Properties

Compound Name(4E)-7-benzoyl-5-phenyl-2,3,6,7-tetrahydrooxocin-8-one
PubChem CID135066563
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name(4E)-7-benzoyl-5-phenyl-2,3,6,7-tetrahydrooxocin-8-one
SMILESO=C1OCC/C=C(/c2ccccc2)CC1C(=O)c1ccccc1
InChIInChI=1S/C20H18O3/c21-19(16-10-5-2-6-11-16)18-14-17(12-7-13-23-20(18)22)15-8-3-1-4-9-15/h1-6,8-12,18H,7,13-14H2/b17-12+
InChIKeyYGSMOHQPNNXXAD-SFQUDFHCSA-N
XLogP3.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5E)-8-acetyl-6-phenyl-3,4,7,8-tetrahydro-2H-oxonin-9-one
CID 135069444
(4E)-7-benzoyl-5-[(E)-hex-1-enyl]-2,3,6,7-tetrahydrooxocin-8-one
CID 135068948
3-benzoyl-6-phenyl-3,4-dihydrochromen-2-one
CID 58459923
2-benzoylcyclopentane-1,3-dione
CID 15625879
(5-methylcyclohexen-1-yl)benzene
CID 56998306
phenyl-(3-phenylcyclopent-2-en-1-yl)methanone
CID 174917838
4-benzoyl-1,3-dioxetan-2-one
CID 139798399
(3aR,7aS)-5-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98116545
N-[(1R,4Z,7R)-7-chloro-5-phenylcyclooct-4-en-1-yl]benzamide
CID 98513159
(4S,5S)-4-benzoyl-5-methyloxolan-2-one
CID 99865015
3-benzoylpyrrolidine-2,5-dione
CID 15178182
5-benzoyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 2950624

Frequently Asked Questions

What is the IUPAC name of (4E)-7-benzoyl-5-phenyl-2,3,6,7-tetrahydrooxocin-8-one?
The IUPAC name of (4E)-7-benzoyl-5-phenyl-2,3,6,7-tetrahydrooxocin-8-one (CID 135066563) is (4E)-7-benzoyl-5-phenyl-2,3,6,7-tetrahydrooxocin-8-one.
What is the SMILES notation for (4E)-7-benzoyl-5-phenyl-2,3,6,7-tetrahydrooxocin-8-one?
The canonical SMILES for (4E)-7-benzoyl-5-phenyl-2,3,6,7-tetrahydrooxocin-8-one is O=C1OCC/C=C(/c2ccccc2)CC1C(=O)c1ccccc1.
What is the InChIKey of (4E)-7-benzoyl-5-phenyl-2,3,6,7-tetrahydrooxocin-8-one?
The InChIKey is YGSMOHQPNNXXAD-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H18O3/c21-19(16-10-5-2-6-11-16)18-14-17(12-7-13-23-20(18)22)15-8-3-1-4-9-15/h1-6,8-12,18H,7,13-14H2/b17-12+.
What are the key properties of (4E)-7-benzoyl-5-phenyl-2,3,6,7-tetrahydrooxocin-8-one?
(4E)-7-benzoyl-5-phenyl-2,3,6,7-tetrahydrooxocin-8-one has a molecular weight of 306.36 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-7-benzoyl-5-phenyl-2,3,6,7-tetrahydrooxocin-8-one is sourced from PubChem (CID 135066563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).