2-(2-chlorophenyl)-6,7-diethoxy-3,1-benzoxazin-4-one

C18H16ClNO4 — CID 8012933

IUPAC2-(2-chlorophenyl)-6,7-diethoxy-3,1-benzoxazin-4-one
SMILESCCOc1cc2nc(-c3ccccc3Cl)oc(=O)c2cc1OCC
InChIInChI=1S/C18H16ClNO4/c1-3-22-15-9-12-14(10-16(15)23-4-2)20-17(24-18(12)21)11-7-5-6-8-13(11)19/h5-10H,3-4H2,1-2H3
InChIKeyLWNRVMICSLHQLS-UHFFFAOYSA-N
MW345.78 g/mol
LogP4.31
Rot. Bonds5

About 2-(2-chlorophenyl)-6,7-diethoxy-3,1-benzoxazin-4-one

2-(2-chlorophenyl)-6,7-diethoxy-3,1-benzoxazin-4-one (PubChem CID 8012933) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-6,7-diethoxy-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-6,7-diethoxy-3,1-benzoxazin-4-one
PubChem CID8012933
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name2-(2-chlorophenyl)-6,7-diethoxy-3,1-benzoxazin-4-one
SMILESCCOc1cc2nc(-c3ccccc3Cl)oc(=O)c2cc1OCC
InChIInChI=1S/C18H16ClNO4/c1-3-22-15-9-12-14(10-16(15)23-4-2)20-17(24-18(12)21)11-7-5-6-8-13(11)19/h5-10H,3-4H2,1-2H3
InChIKeyLWNRVMICSLHQLS-UHFFFAOYSA-N
XLogP4.31
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Iodophenyl)-6,7-dimethoxy-4H-3,1-benzoxazin-4-one
CID 634264
6-ethoxy-7-methoxy-2-[2-(methylsulfanyl)phenyl]-4H-3,1-benzoxazin-4-one
CID 25400580
2-(2-chlorophenyl)-6-ethoxy-7-methoxy-4H-3,1-benzoxazin-4-one
CID 25400589
6,7-Dimethoxy-2-phenylmethoxy-3,1-benzoxazin-4-one
CID 13787283
6-ethoxy-7-methoxy-2-(2-methoxyphenyl)-4H-3,1-benzoxazin-4-one
CID 25400592
6,7-dimethoxy-2-(2-methylphenyl)-4H-3,1-benzoxazin-4-one
CID 714759
2-Tert-butyl-6,7-dimethoxy-3,1-benzoxazin-4-one
CID 2725977
2-(3,4-dimethoxyphenyl)-4H-3,1-benzoxazin-4-one
CID 739658
2-(2,4-dimethoxyphenyl)-6,7-dimethoxy-4H-3,1-benzoxazin-4-one
CID 17018602
2-(2-Chlorophenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one
CID 25400532
2-(4-bromophenyl)-6,7-dimethoxy-4H-3,1-benzoxazin-4-one
CID 1105605
6,7-dimethoxy-2-(2-phenylethyl)-4H-3,1-benzoxazin-4-one
CID 695645

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-6,7-diethoxy-3,1-benzoxazin-4-one?
The IUPAC name of 2-(2-chlorophenyl)-6,7-diethoxy-3,1-benzoxazin-4-one (CID 8012933) is 2-(2-chlorophenyl)-6,7-diethoxy-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(2-chlorophenyl)-6,7-diethoxy-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(2-chlorophenyl)-6,7-diethoxy-3,1-benzoxazin-4-one is CCOc1cc2nc(-c3ccccc3Cl)oc(=O)c2cc1OCC.
What is the InChIKey of 2-(2-chlorophenyl)-6,7-diethoxy-3,1-benzoxazin-4-one?
The InChIKey is LWNRVMICSLHQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-3-22-15-9-12-14(10-16(15)23-4-2)20-17(24-18(12)21)11-7-5-6-8-13(11)19/h5-10H,3-4H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-6,7-diethoxy-3,1-benzoxazin-4-one?
2-(2-chlorophenyl)-6,7-diethoxy-3,1-benzoxazin-4-one has a molecular weight of 345.78 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-6,7-diethoxy-3,1-benzoxazin-4-one is sourced from PubChem (CID 8012933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).