4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one

C20H23NO3 — CID 68845948

IUPAC4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one
SMILESCOCCCN1C(=O)C(C)(c2ccccc2)Oc2ccc(C)cc21
InChIInChI=1S/C20H23NO3/c1-15-10-11-18-17(14-15)21(12-7-13-23-3)19(22)20(2,24-18)16-8-5-4-6-9-16/h4-6,8-11,14H,7,12-13H2,1-3H3
InChIKeyFDJHAMRRTFNDBG-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.67
Rot. Bonds5

About 4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one

4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one (PubChem CID 68845948) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one
PubChem CID68845948
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one
SMILESCOCCCN1C(=O)C(C)(c2ccccc2)Oc2ccc(C)cc21
InChIInChI=1S/C20H23NO3/c1-15-10-11-18-17(14-15)21(12-7-13-23-3)19(22)20(2,24-18)16-8-5-4-6-9-16/h4-6,8-11,14H,7,12-13H2,1-3H3
InChIKeyFDJHAMRRTFNDBG-UHFFFAOYSA-N
XLogP3.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one (CID 68845948) is 4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one is COCCCN1C(=O)C(C)(c2ccccc2)Oc2ccc(C)cc21.
What is the InChIKey of 4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one?
The InChIKey is FDJHAMRRTFNDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-15-10-11-18-17(14-15)21(12-7-13-23-3)19(22)20(2,24-18)16-8-5-4-6-9-16/h4-6,8-11,14H,7,12-13H2,1-3H3.
What are the key properties of 4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one?
4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one has a molecular weight of 325.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 68845948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).