[4-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methoxyphenyl] acetate

C17H12ClNO5 — CID 752385

IUPAC[4-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methoxyphenyl] acetate
SMILESCOc1cc(-c2nc3cc(Cl)ccc3c(=O)o2)ccc1OC(C)=O
InChIInChI=1S/C17H12ClNO5/c1-9(20)23-14-6-3-10(7-15(14)22-2)16-19-13-8-11(18)4-5-12(13)17(21)24-16/h3-8H,1-2H3
InChIKeyYIRMOQLXAGYRNC-UHFFFAOYSA-N
MW345.74 g/mol
LogP3.44
Rot. Bonds3

About [4-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methoxyphenyl] acetate

[4-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methoxyphenyl] acetate (PubChem CID 752385) has the molecular formula C17H12ClNO5 and a molecular weight of 345.74 g/mol. Its IUPAC name is [4-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methoxyphenyl] acetate
PubChem CID752385
Molecular FormulaC17H12ClNO5
Molecular Weight345.74 g/mol
Exact Mass345.04
IUPAC Name[4-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methoxyphenyl] acetate
SMILESCOc1cc(-c2nc3cc(Cl)ccc3c(=O)o2)ccc1OC(C)=O
InChIInChI=1S/C17H12ClNO5/c1-9(20)23-14-6-3-10(7-15(14)22-2)16-19-13-8-11(18)4-5-12(13)17(21)24-16/h3-8H,1-2H3
InChIKeyYIRMOQLXAGYRNC-UHFFFAOYSA-N
XLogP3.44
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methoxyphenyl] acetate?
The IUPAC name of [4-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methoxyphenyl] acetate (CID 752385) is [4-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methoxyphenyl] acetate?
The canonical SMILES for [4-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methoxyphenyl] acetate is COc1cc(-c2nc3cc(Cl)ccc3c(=O)o2)ccc1OC(C)=O.
What is the InChIKey of [4-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methoxyphenyl] acetate?
The InChIKey is YIRMOQLXAGYRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO5/c1-9(20)23-14-6-3-10(7-15(14)22-2)16-19-13-8-11(18)4-5-12(13)17(21)24-16/h3-8H,1-2H3.
What are the key properties of [4-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methoxyphenyl] acetate?
[4-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methoxyphenyl] acetate has a molecular weight of 345.74 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methoxyphenyl] acetate is sourced from PubChem (CID 752385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).