1-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)propan-2-one

C19H18O2 — CID 101030630

IUPAC1-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)propan-2-one
SMILESCC(=O)CC1CC(c2ccccc2)=Cc2ccccc2O1
InChIInChI=1S/C19H18O2/c1-14(20)11-18-13-17(15-7-3-2-4-8-15)12-16-9-5-6-10-19(16)21-18/h2-10,12,18H,11,13H2,1H3
InChIKeyJKQFGTNHGOOJOI-UHFFFAOYSA-N
MW278.35 g/mol
LogP4.36
Rot. Bonds3

About 1-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)propan-2-one

1-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)propan-2-one (PubChem CID 101030630) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)propan-2-one
PubChem CID101030630
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Name1-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)propan-2-one
SMILESCC(=O)CC1CC(c2ccccc2)=Cc2ccccc2O1
InChIInChI=1S/C19H18O2/c1-14(20)11-18-13-17(15-7-3-2-4-8-15)12-16-9-5-6-10-19(16)21-18/h2-10,12,18H,11,13H2,1H3
InChIKeyJKQFGTNHGOOJOI-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2,3-dihydro-1-benzofuran-2-yl)propan-2-one
CID 117198387
2-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)cyclohexan-1-one
CID 101030634
ethane;2-methyl-2H-chromene-3-carboxylic acid
CID 91304303
3-propyl-2H-chromene-2-carboxylic acid
CID 90834932
2-formyl-2H-chromene-3-carboxylic acid
CID 87892181
3-[4-(2H-chromen-3-yl)phenyl]-2H-chromene
CID 101244851
2-(aminomethyl)-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-methylbutanoic acid
CID 106488473
(2R)-4-phenyl-2-(phenylmethoxymethyl)-2,3-dihydropyran-6-one
CID 14667648
N,N-dimethyl-2-oxo-4-phenyl-6-pyrimidin-2-ylcyclohex-3-ene-1-carboxamide
CID 134865350
2-[(2R)-3,4-dihydro-2H-chromen-2-yl]-1-phenylethanone
CID 73333079
1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azepan-2-yl]propan-2-one
CID 79541745
1-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 14203080

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)propan-2-one?
The IUPAC name of 1-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)propan-2-one (CID 101030630) is 1-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)propan-2-one.
What is the SMILES notation for 1-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)propan-2-one?
The canonical SMILES for 1-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)propan-2-one is CC(=O)CC1CC(c2ccccc2)=Cc2ccccc2O1.
What is the InChIKey of 1-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)propan-2-one?
The InChIKey is JKQFGTNHGOOJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2/c1-14(20)11-18-13-17(15-7-3-2-4-8-15)12-16-9-5-6-10-19(16)21-18/h2-10,12,18H,11,13H2,1H3.
What are the key properties of 1-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)propan-2-one?
1-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)propan-2-one has a molecular weight of 278.35 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenyl-2,3-dihydro-1-benzoxepin-2-yl)propan-2-one is sourced from PubChem (CID 101030630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).