1-[3-(2,5-dimethylphenoxy)propyl]-6-methyl-3,1-benzoxazine-2,4-dione

C20H21NO4 — CID 18802468

IUPAC1-[3-(2,5-dimethylphenoxy)propyl]-6-methyl-3,1-benzoxazine-2,4-dione
SMILESCc1ccc(C)c(OCCCn2c(=O)oc(=O)c3cc(C)ccc32)c1
InChIInChI=1S/C20H21NO4/c1-13-6-8-17-16(11-13)19(22)25-20(23)21(17)9-4-10-24-18-12-14(2)5-7-15(18)3/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyDRTMEOBGUCUONB-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.35
Rot. Bonds5

About 1-[3-(2,5-dimethylphenoxy)propyl]-6-methyl-3,1-benzoxazine-2,4-dione

1-[3-(2,5-dimethylphenoxy)propyl]-6-methyl-3,1-benzoxazine-2,4-dione (PubChem CID 18802468) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[3-(2,5-dimethylphenoxy)propyl]-6-methyl-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name1-[3-(2,5-dimethylphenoxy)propyl]-6-methyl-3,1-benzoxazine-2,4-dione
PubChem CID18802468
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name1-[3-(2,5-dimethylphenoxy)propyl]-6-methyl-3,1-benzoxazine-2,4-dione
SMILESCc1ccc(C)c(OCCCn2c(=O)oc(=O)c3cc(C)ccc32)c1
InChIInChI=1S/C20H21NO4/c1-13-6-8-17-16(11-13)19(22)25-20(23)21(17)9-4-10-24-18-12-14(2)5-7-15(18)3/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyDRTMEOBGUCUONB-UHFFFAOYSA-N
XLogP3.35
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dimethylphenoxy)propyl]-6-methyl-3,1-benzoxazine-2,4-dione?
The IUPAC name of 1-[3-(2,5-dimethylphenoxy)propyl]-6-methyl-3,1-benzoxazine-2,4-dione (CID 18802468) is 1-[3-(2,5-dimethylphenoxy)propyl]-6-methyl-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 1-[3-(2,5-dimethylphenoxy)propyl]-6-methyl-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 1-[3-(2,5-dimethylphenoxy)propyl]-6-methyl-3,1-benzoxazine-2,4-dione is Cc1ccc(C)c(OCCCn2c(=O)oc(=O)c3cc(C)ccc32)c1.
What is the InChIKey of 1-[3-(2,5-dimethylphenoxy)propyl]-6-methyl-3,1-benzoxazine-2,4-dione?
The InChIKey is DRTMEOBGUCUONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13-6-8-17-16(11-13)19(22)25-20(23)21(17)9-4-10-24-18-12-14(2)5-7-15(18)3/h5-8,11-12H,4,9-10H2,1-3H3.
What are the key properties of 1-[3-(2,5-dimethylphenoxy)propyl]-6-methyl-3,1-benzoxazine-2,4-dione?
1-[3-(2,5-dimethylphenoxy)propyl]-6-methyl-3,1-benzoxazine-2,4-dione has a molecular weight of 339.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethylphenoxy)propyl]-6-methyl-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 18802468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).