1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one

C19H21NO4 — CID 32612143

IUPAC1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCOc3ccccc32)cc1OC
InChIInChI=1S/C19H21NO4/c1-22-17-9-7-14(13-18(17)23-2)8-10-19(21)20-11-12-24-16-6-4-3-5-15(16)20/h3-7,9,13H,8,10-12H2,1-2H3
InChIKeyDECODYAPKISWHW-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.06
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one

1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one (PubChem CID 32612143) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one
PubChem CID32612143
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCOc3ccccc32)cc1OC
InChIInChI=1S/C19H21NO4/c1-22-17-9-7-14(13-18(17)23-2)8-10-19(21)20-11-12-24-16-6-4-3-5-15(16)20/h3-7,9,13H,8,10-12H2,1-2H3
InChIKeyDECODYAPKISWHW-UHFFFAOYSA-N
XLogP3.06
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110712924
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 15425916
3-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 174350925
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide
CID 56564447
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 67087721
N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521341
2,3-dihydro-1,4-benzoxazin-4-yl-(4-ethoxy-3-methoxyphenyl)methanone
CID 43074269
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methoxydibenzofuran-3-yl)-4-oxobutanamide
CID 56559845
2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide
CID 56563553
N-[(5-bromo-2-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22513114
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione
CID 56567469
N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56567411

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one (CID 32612143) is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCOc3ccccc32)cc1OC.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one?
The InChIKey is DECODYAPKISWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-22-17-9-7-14(13-18(17)23-2)8-10-19(21)20-11-12-24-16-6-4-3-5-15(16)20/h3-7,9,13H,8,10-12H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one?
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one has a molecular weight of 327.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one is sourced from PubChem (CID 32612143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).