4-methoxy-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzaldehyde

C16H13NO4 — CID 62019739

IUPAC4-methoxy-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1c(=O)oc2ccccc21
InChIInChI=1S/C16H13NO4/c1-20-14-7-6-11(10-18)8-12(14)9-17-13-4-2-3-5-15(13)21-16(17)19/h2-8,10H,9H2,1H3
InChIKeyQEUMXSIMGXXIFH-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.46
Rot. Bonds4

About 4-methoxy-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzaldehyde

4-methoxy-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzaldehyde (PubChem CID 62019739) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-methoxy-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzaldehyde
PubChem CID62019739
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name4-methoxy-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1c(=O)oc2ccccc21
InChIInChI=1S/C16H13NO4/c1-20-14-7-6-11(10-18)8-12(14)9-17-13-4-2-3-5-15(13)21-16(17)19/h2-8,10H,9H2,1H3
InChIKeyQEUMXSIMGXXIFH-UHFFFAOYSA-N
XLogP2.46
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-3-[(2-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 129087851
3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 65325780
3-[(4-methoxy-3-nitrophenyl)methyl]-1,3-benzoxazol-2-one
CID 17175103
3-[(5-bromo-2-methoxyphenyl)methyl]-5-iodo-1,3-benzoxazol-2-one
CID 79783341
3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 62018791
3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1,3-benzoxazol-2-one
CID 64765748
5-[(2-oxo-1,3-benzoxazol-3-yl)methyl]furan-2-carbaldehyde
CID 113372347
3-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 66307777
3-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 62023908
3-[(2-chloro-3-pyridinyl)methyl]-1,3-benzoxazol-2-one
CID 62470052
4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde
CID 62018518
3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3-benzoxazol-2-one
CID 9324223

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzaldehyde?
The IUPAC name of 4-methoxy-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzaldehyde (CID 62019739) is 4-methoxy-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzaldehyde.
What is the SMILES notation for 4-methoxy-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzaldehyde?
The canonical SMILES for 4-methoxy-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzaldehyde is COc1ccc(C=O)cc1Cn1c(=O)oc2ccccc21.
What is the InChIKey of 4-methoxy-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzaldehyde?
The InChIKey is QEUMXSIMGXXIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-20-14-7-6-11(10-18)8-12(14)9-17-13-4-2-3-5-15(13)21-16(17)19/h2-8,10H,9H2,1H3.
What are the key properties of 4-methoxy-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzaldehyde?
4-methoxy-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzaldehyde has a molecular weight of 283.28 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzaldehyde is sourced from PubChem (CID 62019739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).