1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-ethoxyphenyl)ethanone

C18H18ClNO3 — CID 110639444

IUPAC1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCOc3ccc(Cl)cc32)cc1
InChIInChI=1S/C18H18ClNO3/c1-2-22-15-6-3-13(4-7-15)11-18(21)20-9-10-23-17-8-5-14(19)12-16(17)20/h3-8,12H,2,9-11H2,1H3
InChIKeyWMCAAAJVBYSTAJ-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.71
Rot. Bonds4

About 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-ethoxyphenyl)ethanone

1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-ethoxyphenyl)ethanone (PubChem CID 110639444) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-ethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-ethoxyphenyl)ethanone
PubChem CID110639444
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCOc3ccc(Cl)cc32)cc1
InChIInChI=1S/C18H18ClNO3/c1-2-22-15-6-3-13(4-7-15)11-18(21)20-9-10-23-17-8-5-14(19)12-16(17)20/h3-8,12H,2,9-11H2,1H3
InChIKeyWMCAAAJVBYSTAJ-UHFFFAOYSA-N
XLogP3.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)ethanone
CID 110639441
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenoxyethanone
CID 110639446
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenoxypropan-1-one
CID 110639448
6-chloro-N,N-diethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 110639469
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-fluorophenoxy)ethanone
CID 110714320
1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-pyrazol-1-ylphenyl)ethanone
CID 71993981
3-[2-(4-chlorophenyl)acetyl]-1,3-oxazolidin-2-one
CID 102525452
2-(4-ethoxyphenyl)-1-(1,3-oxazolidin-3-yl)ethanone
CID 110746558
benzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 86287947
1-[2-(3,5-dichlorophenyl)morpholin-4-yl]-2-(4-ethoxyphenyl)ethanone
CID 121134501
diethyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)methylidene]propanedioate
CID 46274555
1-[4-[2-(4-ethoxyphenyl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55471046

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-ethoxyphenyl)ethanone?
The IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-ethoxyphenyl)ethanone (CID 110639444) is 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-ethoxyphenyl)ethanone.
What is the SMILES notation for 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-ethoxyphenyl)ethanone?
The canonical SMILES for 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-ethoxyphenyl)ethanone is CCOc1ccc(CC(=O)N2CCOc3ccc(Cl)cc32)cc1.
What is the InChIKey of 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-ethoxyphenyl)ethanone?
The InChIKey is WMCAAAJVBYSTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-2-22-15-6-3-13(4-7-15)11-18(21)20-9-10-23-17-8-5-14(19)12-16(17)20/h3-8,12H,2,9-11H2,1H3.
What are the key properties of 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-ethoxyphenyl)ethanone?
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-ethoxyphenyl)ethanone has a molecular weight of 331.80 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-ethoxyphenyl)ethanone is sourced from PubChem (CID 110639444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).