4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzoxazol-2-one

C18H17NO4 — CID 134149491

IUPAC4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCOc1cc(/C=C/c2cccc3oc(=O)n(C)c23)cc(OC)c1
InChIInChI=1S/C18H17NO4/c1-19-17-13(5-4-6-16(17)23-18(19)20)8-7-12-9-14(21-2)11-15(10-12)22-3/h4-11H,1-3H3/b8-7+
InChIKeyVVAVLGWMRBFXKK-BQYQJAHWSA-N
MW311.34 g/mol
LogP3.32
Rot. Bonds4

About 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzoxazol-2-one

4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 134149491) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID134149491
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCOc1cc(/C=C/c2cccc3oc(=O)n(C)c23)cc(OC)c1
InChIInChI=1S/C18H17NO4/c1-19-17-13(5-4-6-16(17)23-18(19)20)8-7-12-9-14(21-2)11-15(10-12)22-3/h4-11H,1-3H3/b8-7+
InChIKeyVVAVLGWMRBFXKK-BQYQJAHWSA-N
XLogP3.32
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-benzoxazol-2-one
CID 134142820
6-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzoxazol-2-one
CID 134133463
4-chloro-3-methyl-1,3-benzoxazol-2-one
CID 13075595
1-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 139077239
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-7-methoxychromen-2-one
CID 46845156
1,3-dimethoxy-5-[(E)-2-[2-[(E)-2-[2-[tris[2-[(E)-2-[2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 22630542
3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1-methylindole
CID 44516239
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
3-[(E)-2-(2-hydroxyphenyl)ethenyl]-5-methoxyphenol
CID 102318988
3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxybenzonitrile
CID 178068647
1-[3,5-bis[3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulene
CID 101271454
1-[(Z)-2-(2,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 6604874

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzoxazol-2-one (CID 134149491) is 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzoxazol-2-one is COc1cc(/C=C/c2cccc3oc(=O)n(C)c23)cc(OC)c1.
What is the InChIKey of 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is VVAVLGWMRBFXKK-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H17NO4/c1-19-17-13(5-4-6-16(17)23-18(19)20)8-7-12-9-14(21-2)11-15(10-12)22-3/h4-11H,1-3H3/b8-7+.
What are the key properties of 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzoxazol-2-one?
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 311.34 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 134149491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).