2-(3-methoxyphenyl)-2,5-dihydro-1-benzoxepine

C17H16O2 — CID 75985500

IUPAC2-(3-methoxyphenyl)-2,5-dihydro-1-benzoxepine
SMILESCOc1cccc(C2C=CCc3ccccc3O2)c1
InChIInChI=1S/C17H16O2/c1-18-15-9-4-8-14(12-15)17-11-5-7-13-6-2-3-10-16(13)19-17/h2-6,8-12,17H,7H2,1H3
InChIKeyNDTVDGCXVKESJS-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.93
Rot. Bonds2

About 2-(3-methoxyphenyl)-2,5-dihydro-1-benzoxepine

2-(3-methoxyphenyl)-2,5-dihydro-1-benzoxepine (PubChem CID 75985500) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-2,5-dihydro-1-benzoxepine.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-2,5-dihydro-1-benzoxepine
PubChem CID75985500
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name2-(3-methoxyphenyl)-2,5-dihydro-1-benzoxepine
SMILESCOc1cccc(C2C=CCc3ccccc3O2)c1
InChIInChI=1S/C17H16O2/c1-18-15-9-4-8-14(12-15)17-11-5-7-13-6-2-3-10-16(13)19-17/h2-6,8-12,17H,7H2,1H3
InChIKeyNDTVDGCXVKESJS-UHFFFAOYSA-N
XLogP3.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenyl)-3,4-dihydro-2H-chromene
CID 146276535
(2R)-2-(3-methoxyphenyl)oxirane
CID 22882163
2-(3-methoxyphenyl)-1,3-dioxolane
CID 11062994
(2'R)-2'-(3-methoxyphenyl)spiro[1,3-diazinane-5,3'-2,4-dihydrochromene]-2,4,6-trione
CID 125430159
2-(3-methoxyphenyl)-5-propan-2-yl-1,3-dioxane
CID 70895225
2,3-dihydro-1-benzofuran-2-yl-(2,5-dimethoxyphenyl)methanamine
CID 43197229
1-cyclopenta-2,4-dien-1-yl-3-methoxybenzene
CID 101067794
3-(3-methoxyphenyl)oxetane
CID 130113867
4-(3-methoxyphenyl)-1-methylpiperidine
CID 3030189
5,7-dimethoxy-2-phenyl-2H-chromene
CID 10635591
1-cyclopropyl-3-methoxybenzene;methane
CID 169265234
2-(3-methoxyphenyl)-1-methyl-2,5-dihydropyrrole
CID 70452828

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-2,5-dihydro-1-benzoxepine?
The IUPAC name of 2-(3-methoxyphenyl)-2,5-dihydro-1-benzoxepine (CID 75985500) is 2-(3-methoxyphenyl)-2,5-dihydro-1-benzoxepine.
What is the SMILES notation for 2-(3-methoxyphenyl)-2,5-dihydro-1-benzoxepine?
The canonical SMILES for 2-(3-methoxyphenyl)-2,5-dihydro-1-benzoxepine is COc1cccc(C2C=CCc3ccccc3O2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-2,5-dihydro-1-benzoxepine?
The InChIKey is NDTVDGCXVKESJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-18-15-9-4-8-14(12-15)17-11-5-7-13-6-2-3-10-16(13)19-17/h2-6,8-12,17H,7H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)-2,5-dihydro-1-benzoxepine?
2-(3-methoxyphenyl)-2,5-dihydro-1-benzoxepine has a molecular weight of 252.31 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-2,5-dihydro-1-benzoxepine is sourced from PubChem (CID 75985500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).