2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxy-3,1-benzoxazin-4-one

C19H17NO5 — CID 54292298

IUPAC2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxy-3,1-benzoxazin-4-one
SMILESCOc1ccc2nc(C=Cc3ccc(OC)c(OC)c3)oc(=O)c2c1
InChIInChI=1S/C19H17NO5/c1-22-13-6-7-15-14(11-13)19(21)25-18(20-15)9-5-12-4-8-16(23-2)17(10-12)24-3/h4-11H,1-3H3
InChIKeyRYJCDEQTWKXKCJ-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.38
Rot. Bonds5

About 2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxy-3,1-benzoxazin-4-one

2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxy-3,1-benzoxazin-4-one (PubChem CID 54292298) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxy-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxy-3,1-benzoxazin-4-one
PubChem CID54292298
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxy-3,1-benzoxazin-4-one
SMILESCOc1ccc2nc(C=Cc3ccc(OC)c(OC)c3)oc(=O)c2c1
InChIInChI=1S/C19H17NO5/c1-22-13-6-7-15-14(11-13)19(21)25-18(20-15)9-5-12-4-8-16(23-2)17(10-12)24-3/h4-11H,1-3H3
InChIKeyRYJCDEQTWKXKCJ-UHFFFAOYSA-N
XLogP3.38
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 626222
3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxychromen-4-one
CID 164624979
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-benzoxazole
CID 2729280
2-[(E)-2-[3,4-bis(difluoromethoxy)phenyl]ethenyl]-3,1-benzoxazin-4-one
CID 51346976
6-iodo-2-[(E)-2-(4-methylphenyl)ethenyl]-3,1-benzoxazin-4-one
CID 53329596
2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrido[2,3-d][1,3]oxazin-4-one
CID 137255393
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxybenzonitrile
CID 67803258
6-bromo-2-(2-phenylethenyl)-3,1-benzoxazin-4-one
CID 2878832
2-(4-bromophenyl)-6-methoxy-3,1-benzoxazin-4-one
CID 21082436
2-(4-chlorophenyl)-6-methoxy-3,1-benzoxazin-4-one
CID 71330911
6-methoxy-2-(2-methylphenyl)-3,1-benzoxazin-4-one
CID 10400770
2,3-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinoxaline
CID 5475836

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxy-3,1-benzoxazin-4-one?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxy-3,1-benzoxazin-4-one (CID 54292298) is 2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxy-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxy-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxy-3,1-benzoxazin-4-one is COc1ccc2nc(C=Cc3ccc(OC)c(OC)c3)oc(=O)c2c1.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxy-3,1-benzoxazin-4-one?
The InChIKey is RYJCDEQTWKXKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-22-13-6-7-15-14(11-13)19(21)25-18(20-15)9-5-12-4-8-16(23-2)17(10-12)24-3/h4-11H,1-3H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxy-3,1-benzoxazin-4-one?
2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxy-3,1-benzoxazin-4-one has a molecular weight of 339.35 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxy-3,1-benzoxazin-4-one is sourced from PubChem (CID 54292298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).