2-(4-methoxyphenyl)-4H-1,3-benzoxazine-4-carbaldehyde

C16H13NO3 — CID 174777802

IUPAC2-(4-methoxyphenyl)-4H-1,3-benzoxazine-4-carbaldehyde
SMILESCOc1ccc(C2=NC(C=O)c3ccccc3O2)cc1
InChIInChI=1S/C16H13NO3/c1-19-12-8-6-11(7-9-12)16-17-14(10-18)13-4-2-3-5-15(13)20-16/h2-10,14H,1H3
InChIKeyVRFGYEUARZDXBD-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.77
Rot. Bonds3

About 2-(4-methoxyphenyl)-4H-1,3-benzoxazine-4-carbaldehyde

2-(4-methoxyphenyl)-4H-1,3-benzoxazine-4-carbaldehyde (PubChem CID 174777802) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4H-1,3-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4H-1,3-benzoxazine-4-carbaldehyde
PubChem CID174777802
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name2-(4-methoxyphenyl)-4H-1,3-benzoxazine-4-carbaldehyde
SMILESCOc1ccc(C2=NC(C=O)c3ccccc3O2)cc1
InChIInChI=1S/C16H13NO3/c1-19-12-8-6-11(7-9-12)16-17-14(10-18)13-4-2-3-5-15(13)20-16/h2-10,14H,1H3
InChIKeyVRFGYEUARZDXBD-UHFFFAOYSA-N
XLogP2.77
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-2-methyl-8bH-[1]benzofuro[3,2-b]pyrrole
CID 67668036
2-(4-methoxyphenyl)-4-methyl-6-phenyl-4H-1,3-oxazine
CID 74947618
2-(4-methoxyphenyl)-3H-indole-3-carbaldehyde
CID 174973415
4-(4-methoxyphenyl)-2H-1-benzazepine-2-carbaldehyde
CID 174257776
(4E)-2-(4-methoxyphenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylidene]-1,3-oxazol-5-one
CID 20834596
(5Z)-5-benzylidene-2-(4-methoxyphenyl)-4,4-diphenyl-1,3-oxazole
CID 14115752
4-(2-methoxyphenyl)-2-phenyl-4H-1,3-oxazol-5-one
CID 45123203
[2-(4-methoxyphenyl)-4-phenyl-4H-chromen-3-yl]methyl-dimethylazanium chloride
CID 2869420
1-[2-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53019708
2-(4-methoxyphenyl)-4-propan-2-ylidene-1,3-oxazol-5-one
CID 6488949
2-(4-methoxyphenyl)-5-methylidene-4H-1,3-oxazole
CID 143124580
2-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3875763

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4H-1,3-benzoxazine-4-carbaldehyde?
The IUPAC name of 2-(4-methoxyphenyl)-4H-1,3-benzoxazine-4-carbaldehyde (CID 174777802) is 2-(4-methoxyphenyl)-4H-1,3-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 2-(4-methoxyphenyl)-4H-1,3-benzoxazine-4-carbaldehyde?
The canonical SMILES for 2-(4-methoxyphenyl)-4H-1,3-benzoxazine-4-carbaldehyde is COc1ccc(C2=NC(C=O)c3ccccc3O2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4H-1,3-benzoxazine-4-carbaldehyde?
The InChIKey is VRFGYEUARZDXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-19-12-8-6-11(7-9-12)16-17-14(10-18)13-4-2-3-5-15(13)20-16/h2-10,14H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-4H-1,3-benzoxazine-4-carbaldehyde?
2-(4-methoxyphenyl)-4H-1,3-benzoxazine-4-carbaldehyde has a molecular weight of 267.28 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4H-1,3-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174777802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).