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

C17H14ClNO4 — CID 25400589

IUPAC2-(2-chlorophenyl)-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one
SMILESCCOc1cc2c(=O)oc(-c3ccccc3Cl)nc2cc1OC
InChIInChI=1S/C17H14ClNO4/c1-3-22-15-8-11-13(9-14(15)21-2)19-16(23-17(11)20)10-6-4-5-7-12(10)18/h4-9H,3H2,1-2H3
InChIKeyWYFUNPGYPSDKCF-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.92
Rot. Bonds4

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

2-(2-chlorophenyl)-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one (PubChem CID 25400589) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one
PubChem CID25400589
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name2-(2-chlorophenyl)-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one
SMILESCCOc1cc2c(=O)oc(-c3ccccc3Cl)nc2cc1OC
InChIInChI=1S/C17H14ClNO4/c1-3-22-15-8-11-13(9-14(15)21-2)19-16(23-17(11)20)10-6-4-5-7-12(10)18/h4-9H,3H2,1-2H3
InChIKeyWYFUNPGYPSDKCF-UHFFFAOYSA-N
XLogP3.92
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one?
The IUPAC name of 2-(2-chlorophenyl)-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one (CID 25400589) is 2-(2-chlorophenyl)-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(2-chlorophenyl)-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(2-chlorophenyl)-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one is CCOc1cc2c(=O)oc(-c3ccccc3Cl)nc2cc1OC.
What is the InChIKey of 2-(2-chlorophenyl)-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one?
The InChIKey is WYFUNPGYPSDKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4/c1-3-22-15-8-11-13(9-14(15)21-2)19-16(23-17(11)20)10-6-4-5-7-12(10)18/h4-9H,3H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one?
2-(2-chlorophenyl)-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one has a molecular weight of 331.76 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one is sourced from PubChem (CID 25400589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).