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

C17H13NO3 — CID 131752498

IUPAC2-[(Z)-2-(3-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one
SMILESCOc1cccc(/C=C\c2nc3ccccc3c(=O)o2)c1
InChIInChI=1S/C17H13NO3/c1-20-13-6-4-5-12(11-13)9-10-16-18-15-8-3-2-7-14(15)17(19)21-16/h2-11H,1H3/b10-9-
InChIKeyNODJLUIXDICTEH-KTKRTIGZSA-N
MW279.30 g/mol
LogP3.37
Rot. Bonds3

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

2-[(Z)-2-(3-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one (PubChem CID 131752498) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[(Z)-2-(3-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[(Z)-2-(3-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one
PubChem CID131752498
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name2-[(Z)-2-(3-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one
SMILESCOc1cccc(/C=C\c2nc3ccccc3c(=O)o2)c1
InChIInChI=1S/C17H13NO3/c1-20-13-6-4-5-12(11-13)9-10-16-18-15-8-3-2-7-14(15)17(19)21-16/h2-11H,1H3/b10-9-
InChIKeyNODJLUIXDICTEH-KTKRTIGZSA-N
XLogP3.37
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-(3-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-[(Z)-2-(3-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one (CID 131752498) is 2-[(Z)-2-(3-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[(Z)-2-(3-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[(Z)-2-(3-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one is COc1cccc(/C=C\c2nc3ccccc3c(=O)o2)c1.
What is the InChIKey of 2-[(Z)-2-(3-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one?
The InChIKey is NODJLUIXDICTEH-KTKRTIGZSA-N. The full InChI is InChI=1S/C17H13NO3/c1-20-13-6-4-5-12(11-13)9-10-16-18-15-8-3-2-7-14(15)17(19)21-16/h2-11H,1H3/b10-9-.
What are the key properties of 2-[(Z)-2-(3-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one?
2-[(Z)-2-(3-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one has a molecular weight of 279.30 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(3-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 131752498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).