4-[2-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]benzaldehyde

C18H17NO4 — CID 19707030

IUPAC4-[2-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]benzaldehyde
SMILESCc1ccc2c(c1)OCN(CCOc1ccc(C=O)cc1)C2=O
InChIInChI=1S/C18H17NO4/c1-13-2-7-16-17(10-13)23-12-19(18(16)21)8-9-22-15-5-3-14(11-20)4-6-15/h2-7,10-11H,8-9,12H2,1H3
InChIKeyYPVLAVHKDRAYCP-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.68
Rot. Bonds5

About 4-[2-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]benzaldehyde

4-[2-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]benzaldehyde (PubChem CID 19707030) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-[2-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]benzaldehyde.

Molecular Properties

Compound Name4-[2-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]benzaldehyde
PubChem CID19707030
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name4-[2-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]benzaldehyde
SMILESCc1ccc2c(c1)OCN(CCOc1ccc(C=O)cc1)C2=O
InChIInChI=1S/C18H17NO4/c1-13-2-7-16-17(10-13)23-12-19(18(16)21)8-9-22-15-5-3-14(11-20)4-6-15/h2-7,10-11H,8-9,12H2,1H3
InChIKeyYPVLAVHKDRAYCP-UHFFFAOYSA-N
XLogP2.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.68
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-[2-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]benzaldehyde?
The IUPAC name of 4-[2-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]benzaldehyde (CID 19707030) is 4-[2-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]benzaldehyde.
What is the SMILES notation for 4-[2-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]benzaldehyde?
The canonical SMILES for 4-[2-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]benzaldehyde is Cc1ccc2c(c1)OCN(CCOc1ccc(C=O)cc1)C2=O.
What is the InChIKey of 4-[2-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]benzaldehyde?
The InChIKey is YPVLAVHKDRAYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-13-2-7-16-17(10-13)23-12-19(18(16)21)8-9-22-15-5-3-14(11-20)4-6-15/h2-7,10-11H,8-9,12H2,1H3.
What are the key properties of 4-[2-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]benzaldehyde?
4-[2-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]benzaldehyde has a molecular weight of 311.34 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]benzaldehyde is sourced from PubChem (CID 19707030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).