4-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzaldehyde

C18H15NO3 — CID 76611328

IUPAC4-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzaldehyde
SMILESCc1ccc(C=O)c(C=Cc2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C18H15NO3/c1-12-2-5-15(10-20)14(8-12)6-3-13-4-7-17-16(9-13)19-18(21)11-22-17/h2-10H,11H2,1H3,(H,19,21)
InChIKeyAOLZSHOJMROYQT-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.31
Rot. Bonds3

About 4-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzaldehyde

4-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzaldehyde (PubChem CID 76611328) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzaldehyde.

Molecular Properties

Compound Name4-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzaldehyde
PubChem CID76611328
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name4-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzaldehyde
SMILESCc1ccc(C=O)c(C=Cc2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C18H15NO3/c1-12-2-5-15(10-20)14(8-12)6-3-13-4-7-17-16(9-13)19-18(21)11-22-17/h2-10H,11H2,1H3,(H,19,21)
InChIKeyAOLZSHOJMROYQT-UHFFFAOYSA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 68982207
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
6-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4H-1,4-benzoxazin-3-one
CID 76611324
6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 68977937
ethane;7-methyl-4H-1,4-benzoxazin-3-one
CID 143712087
6-[(E)-2-(6-oxo-1H-pyrimidin-2-yl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 100638920
2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 68978797
6-(2,2-diphenylethenyl)-4H-1,4-benzoxazin-3-one
CID 11702621
6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one
CID 43161468
5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87966357
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
(3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid
CID 57415809

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzaldehyde?
The IUPAC name of 4-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzaldehyde (CID 76611328) is 4-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzaldehyde.
What is the SMILES notation for 4-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzaldehyde?
The canonical SMILES for 4-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzaldehyde is Cc1ccc(C=O)c(C=Cc2ccc3c(c2)NC(=O)CO3)c1.
What is the InChIKey of 4-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzaldehyde?
The InChIKey is AOLZSHOJMROYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-12-2-5-15(10-20)14(8-12)6-3-13-4-7-17-16(9-13)19-18(21)11-22-17/h2-10H,11H2,1H3,(H,19,21).
What are the key properties of 4-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzaldehyde?
4-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzaldehyde has a molecular weight of 293.32 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzaldehyde is sourced from PubChem (CID 76611328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).