1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-methoxyphenyl)propan-1-one

C20H21NO4 — CID 110737770

IUPAC1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCOc3ccc(C(C)=O)cc32)cc1
InChIInChI=1S/C20H21NO4/c1-14(22)16-6-9-19-18(13-16)21(11-12-25-19)20(23)10-5-15-3-7-17(24-2)8-4-15/h3-4,6-9,13H,5,10-12H2,1-2H3
InChIKeyPNKVBLGGEZHWFK-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.26
Rot. Bonds5

About 1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-methoxyphenyl)propan-1-one

1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-methoxyphenyl)propan-1-one (PubChem CID 110737770) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-methoxyphenyl)propan-1-one
PubChem CID110737770
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCOc3ccc(C(C)=O)cc32)cc1
InChIInChI=1S/C20H21NO4/c1-14(22)16-6-9-19-18(13-16)21(11-12-25-19)20(23)10-5-15-3-7-17(24-2)8-4-15/h3-4,6-9,13H,5,10-12H2,1-2H3
InChIKeyPNKVBLGGEZHWFK-UHFFFAOYSA-N
XLogP3.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-methoxyphenyl)propanoyl]-1,3-oxazolidin-2-one
CID 143433402
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110712924
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one
CID 32612143
(4-methoxyphenyl)-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110639161
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 122143073
1,3-bis[3-(4-methoxyphenyl)propanoyl]imidazolidin-2-one
CID 102045392
1-(2,3-dihydro-1-benzofuran-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 43338452
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione
CID 56567469
1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-pyrazol-1-ylphenyl)ethanone
CID 71993981
3-(4-methoxyphenyl)-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)propanamide
CID 110412908
[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone
CID 82339416
4-acetyl-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519367

Frequently Asked Questions

What is the IUPAC name of 1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-methoxyphenyl)propan-1-one (CID 110737770) is 1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCOc3ccc(C(C)=O)cc32)cc1.
What is the InChIKey of 1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is PNKVBLGGEZHWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-14(22)16-6-9-19-18(13-16)21(11-12-25-19)20(23)10-5-15-3-7-17(24-2)8-4-15/h3-4,6-9,13H,5,10-12H2,1-2H3.
What are the key properties of 1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-methoxyphenyl)propan-1-one?
1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 339.39 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 110737770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).