phenyl-(2-phenyl-1,3-dioxepan-2-yl)methanone

C18H18O3 — CID 679926

IUPACphenyl-(2-phenyl-1,3-dioxepan-2-yl)methanone
SMILESO=C(c1ccccc1)C1(c2ccccc2)OCCCCO1
InChIInChI=1S/C18H18O3/c19-17(15-9-3-1-4-10-15)18(16-11-5-2-6-12-16)20-13-7-8-14-21-18/h1-6,9-12H,7-8,13-14H2
InChIKeyMOZNQRDDBRXISS-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.55
Rot. Bonds3

About phenyl-(2-phenyl-1,3-dioxepan-2-yl)methanone

phenyl-(2-phenyl-1,3-dioxepan-2-yl)methanone (PubChem CID 679926) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is phenyl-(2-phenyl-1,3-dioxepan-2-yl)methanone.

Molecular Properties

Compound Namephenyl-(2-phenyl-1,3-dioxepan-2-yl)methanone
PubChem CID679926
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Namephenyl-(2-phenyl-1,3-dioxepan-2-yl)methanone
SMILESO=C(c1ccccc1)C1(c2ccccc2)OCCCCO1
InChIInChI=1S/C18H18O3/c19-17(15-9-3-1-4-10-15)18(16-11-5-2-6-12-16)20-13-7-8-14-21-18/h1-6,9-12H,7-8,13-14H2
InChIKeyMOZNQRDDBRXISS-UHFFFAOYSA-N
XLogP3.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Phenethyl Benzoate
CID 7194
2,2-Dimethoxy-2-phenylacetophenone
CID 90571
Cinnamyl benzoate
CID 5705112
3-Phenylpropyl benzoate
CID 346273
Tetramethylene dibenzoate
CID 29511
Chalcone epoxide
CID 92219
Methyl Benzoin
CID 98097
Benzoin ethyl ether
CID 101778
3-Phenylprop-2-en-1-yl benzoate
CID 316771
Diphenylmethyl benzoate
CID 280558
Ethanone, 2-(1-methylethoxy)-1,2-diphenyl-
CID 110912
2-Oxo-2-phenylethyl 4-methylbenzoate
CID 570679

Frequently Asked Questions

What is the IUPAC name of phenyl-(2-phenyl-1,3-dioxepan-2-yl)methanone?
The IUPAC name of phenyl-(2-phenyl-1,3-dioxepan-2-yl)methanone (CID 679926) is phenyl-(2-phenyl-1,3-dioxepan-2-yl)methanone.
What is the SMILES notation for phenyl-(2-phenyl-1,3-dioxepan-2-yl)methanone?
The canonical SMILES for phenyl-(2-phenyl-1,3-dioxepan-2-yl)methanone is O=C(c1ccccc1)C1(c2ccccc2)OCCCCO1.
What is the InChIKey of phenyl-(2-phenyl-1,3-dioxepan-2-yl)methanone?
The InChIKey is MOZNQRDDBRXISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c19-17(15-9-3-1-4-10-15)18(16-11-5-2-6-12-16)20-13-7-8-14-21-18/h1-6,9-12H,7-8,13-14H2.
What are the key properties of phenyl-(2-phenyl-1,3-dioxepan-2-yl)methanone?
phenyl-(2-phenyl-1,3-dioxepan-2-yl)methanone has a molecular weight of 282.34 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(2-phenyl-1,3-dioxepan-2-yl)methanone is sourced from PubChem (CID 679926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).