(3-methoxyphenyl)-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)methanone

C19H20O3 — CID 82251660

IUPAC(3-methoxyphenyl)-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)methanone
SMILESCOc1cccc(C(=O)c2cc(C)cc3c2OCCCC3)c1
InChIInChI=1S/C19H20O3/c1-13-10-15-6-3-4-9-22-19(15)17(11-13)18(20)14-7-5-8-16(12-14)21-2/h5,7-8,10-12H,3-4,6,9H2,1-2H3
InChIKeyVCCVEYOFDWQGJA-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.95
Rot. Bonds3

About (3-methoxyphenyl)-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)methanone

(3-methoxyphenyl)-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)methanone (PubChem CID 82251660) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is (3-methoxyphenyl)-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)methanone
PubChem CID82251660
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name(3-methoxyphenyl)-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)methanone
SMILESCOc1cccc(C(=O)c2cc(C)cc3c2OCCCC3)c1
InChIInChI=1S/C19H20O3/c1-13-10-15-6-3-4-9-22-19(15)17(11-13)18(20)14-7-5-8-16(12-14)21-2/h5,7-8,10-12H,3-4,6,9H2,1-2H3
InChIKeyVCCVEYOFDWQGJA-UHFFFAOYSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methoxyphenyl)-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone
CID 82251657
1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone
CID 82241376
3,4-dihydro-2H-chromen-8-yl-(2-fluoro-4-methoxyphenyl)methanone
CID 114744317
2-chloro-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)propan-1-one
CID 82245104
3-methyl-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one
CID 82244284
2,3-dihydro-1-benzofuran-7-yl-(3-methoxy-4-methylphenyl)methanone
CID 115814389
(3-chloro-2-methylphenyl)-(3-methoxyphenyl)methanone
CID 103693734
2,3-dihydro-1-benzofuran-7-yl-(2,5-dimethoxyphenyl)methanone
CID 115814359
(3-methoxyphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone
CID 43159799
(2-amino-4-methoxyphenyl)-(3-methoxyphenyl)methanone
CID 22229235
(2-cyclopentylphenyl)-(3-methoxyphenyl)methanone
CID 67555380
(5-chloro-2-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone
CID 115811210

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)methanone?
The IUPAC name of (3-methoxyphenyl)-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)methanone (CID 82251660) is (3-methoxyphenyl)-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)methanone.
What is the SMILES notation for (3-methoxyphenyl)-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)methanone?
The canonical SMILES for (3-methoxyphenyl)-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)methanone is COc1cccc(C(=O)c2cc(C)cc3c2OCCCC3)c1.
What is the InChIKey of (3-methoxyphenyl)-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)methanone?
The InChIKey is VCCVEYOFDWQGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-13-10-15-6-3-4-9-22-19(15)17(11-13)18(20)14-7-5-8-16(12-14)21-2/h5,7-8,10-12H,3-4,6,9H2,1-2H3.
What are the key properties of (3-methoxyphenyl)-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)methanone?
(3-methoxyphenyl)-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)methanone has a molecular weight of 296.37 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)methanone is sourced from PubChem (CID 82251660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).