2-[(Z)-1-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one

C17H11Cl2NO4 — CID 135574152

IUPAC2-[(Z)-1-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one
SMILESCOc1cc(/C=C(\Cl)c2nc3ccccc3c(=O)o2)cc(Cl)c1O
InChIInChI=1S/C17H11Cl2NO4/c1-23-14-8-9(6-11(18)15(14)21)7-12(19)16-20-13-5-3-2-4-10(13)17(22)24-16/h2-8,21H,1H3/b12-7-
InChIKeyXEOQEXQBVIALTD-GHXNOFRVSA-N
MW364.18 g/mol
LogP4.29
Rot. Bonds3

About 2-[(Z)-1-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one

2-[(Z)-1-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one (PubChem CID 135574152) has the molecular formula C17H11Cl2NO4 and a molecular weight of 364.18 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one
PubChem CID135574152
Molecular FormulaC17H11Cl2NO4
Molecular Weight364.18 g/mol
Exact Mass363.01
IUPAC Name2-[(Z)-1-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one
SMILESCOc1cc(/C=C(\Cl)c2nc3ccccc3c(=O)o2)cc(Cl)c1O
InChIInChI=1S/C17H11Cl2NO4/c1-23-14-8-9(6-11(18)15(14)21)7-12(19)16-20-13-5-3-2-4-10(13)17(22)24-16/h2-8,21H,1H3/b12-7-
InChIKeyXEOQEXQBVIALTD-GHXNOFRVSA-N
XLogP4.29
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.18
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one (CID 135574152) is 2-[(Z)-1-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one is COc1cc(/C=C(\Cl)c2nc3ccccc3c(=O)o2)cc(Cl)c1O.
What is the InChIKey of 2-[(Z)-1-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one?
The InChIKey is XEOQEXQBVIALTD-GHXNOFRVSA-N. The full InChI is InChI=1S/C17H11Cl2NO4/c1-23-14-8-9(6-11(18)15(14)21)7-12(19)16-20-13-5-3-2-4-10(13)17(22)24-16/h2-8,21H,1H3/b12-7-.
What are the key properties of 2-[(Z)-1-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one?
2-[(Z)-1-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one has a molecular weight of 364.18 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 135574152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).