1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione

C20H21NO4 — CID 18802307

IUPAC1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
SMILESCc1cccc(OCCCCn2c(=O)oc(=O)c3ccccc32)c1C
InChIInChI=1S/C20H21NO4/c1-14-8-7-11-18(15(14)2)24-13-6-5-12-21-17-10-4-3-9-16(17)19(22)25-20(21)23/h3-4,7-11H,5-6,12-13H2,1-2H3
InChIKeyCDNQGSDFGDIMRA-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.43
Rot. Bonds6

About 1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione

1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione (PubChem CID 18802307) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
PubChem CID18802307
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
SMILESCc1cccc(OCCCCn2c(=O)oc(=O)c3ccccc32)c1C
InChIInChI=1S/C20H21NO4/c1-14-8-7-11-18(15(14)2)24-13-6-5-12-21-17-10-4-3-9-16(17)19(22)25-20(21)23/h3-4,7-11H,5-6,12-13H2,1-2H3
InChIKeyCDNQGSDFGDIMRA-UHFFFAOYSA-N
XLogP3.43
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione 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 1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione?
The IUPAC name of 1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione (CID 18802307) is 1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione is Cc1cccc(OCCCCn2c(=O)oc(=O)c3ccccc32)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione?
The InChIKey is CDNQGSDFGDIMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-14-8-7-11-18(15(14)2)24-13-6-5-12-21-17-10-4-3-9-16(17)19(22)25-20(21)23/h3-4,7-11H,5-6,12-13H2,1-2H3.
What are the key properties of 1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione?
1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione has a molecular weight of 339.39 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 18802307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).