4-[[3-(furan-3-yl)-5-methylphenyl]methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde

C21H17NO4 — CID 18452268

IUPAC4-[[3-(furan-3-yl)-5-methylphenyl]methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
SMILESCc1cc(CN2C(=O)COc3ccc(C=O)cc32)cc(-c2ccoc2)c1
InChIInChI=1S/C21H17NO4/c1-14-6-16(8-18(7-14)17-4-5-25-12-17)10-22-19-9-15(11-23)2-3-20(19)26-13-21(22)24/h2-9,11-12H,10,13H2,1H3
InChIKeyFSXIOEOJSPVIDS-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.99
Rot. Bonds4

About 4-[[3-(furan-3-yl)-5-methylphenyl]methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde

4-[[3-(furan-3-yl)-5-methylphenyl]methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde (PubChem CID 18452268) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-[[3-(furan-3-yl)-5-methylphenyl]methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name4-[[3-(furan-3-yl)-5-methylphenyl]methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
PubChem CID18452268
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name4-[[3-(furan-3-yl)-5-methylphenyl]methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
SMILESCc1cc(CN2C(=O)COc3ccc(C=O)cc32)cc(-c2ccoc2)c1
InChIInChI=1S/C21H17NO4/c1-14-6-16(8-18(7-14)17-4-5-25-12-17)10-22-19-9-15(11-23)2-3-20(19)26-13-21(22)24/h2-9,11-12H,10,13H2,1H3
InChIKeyFSXIOEOJSPVIDS-UHFFFAOYSA-N
XLogP3.99
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(furan-3-yl)-5-methylphenyl]methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 4-[[3-(furan-3-yl)-5-methylphenyl]methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde (CID 18452268) is 4-[[3-(furan-3-yl)-5-methylphenyl]methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 4-[[3-(furan-3-yl)-5-methylphenyl]methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 4-[[3-(furan-3-yl)-5-methylphenyl]methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde is Cc1cc(CN2C(=O)COc3ccc(C=O)cc32)cc(-c2ccoc2)c1.
What is the InChIKey of 4-[[3-(furan-3-yl)-5-methylphenyl]methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is FSXIOEOJSPVIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-14-6-16(8-18(7-14)17-4-5-25-12-17)10-22-19-9-15(11-23)2-3-20(19)26-13-21(22)24/h2-9,11-12H,10,13H2,1H3.
What are the key properties of 4-[[3-(furan-3-yl)-5-methylphenyl]methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde?
4-[[3-(furan-3-yl)-5-methylphenyl]methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 347.37 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(furan-3-yl)-5-methylphenyl]methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 18452268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).