1-[4-(2,6-dimethylphenoxy)butyl]-8-methyl-3,1-benzoxazine-2,4-dione

C21H23NO4 — CID 18803377

IUPAC1-[4-(2,6-dimethylphenoxy)butyl]-8-methyl-3,1-benzoxazine-2,4-dione
SMILESCc1cccc(C)c1OCCCCn1c(=O)oc(=O)c2cccc(C)c21
InChIInChI=1S/C21H23NO4/c1-14-8-7-11-17-18(14)22(21(24)26-20(17)23)12-4-5-13-25-19-15(2)9-6-10-16(19)3/h6-11H,4-5,12-13H2,1-3H3
InChIKeyZLXTYICXSAEXAW-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.74
Rot. Bonds6

About 1-[4-(2,6-dimethylphenoxy)butyl]-8-methyl-3,1-benzoxazine-2,4-dione

1-[4-(2,6-dimethylphenoxy)butyl]-8-methyl-3,1-benzoxazine-2,4-dione (PubChem CID 18803377) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[4-(2,6-dimethylphenoxy)butyl]-8-methyl-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name1-[4-(2,6-dimethylphenoxy)butyl]-8-methyl-3,1-benzoxazine-2,4-dione
PubChem CID18803377
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name1-[4-(2,6-dimethylphenoxy)butyl]-8-methyl-3,1-benzoxazine-2,4-dione
SMILESCc1cccc(C)c1OCCCCn1c(=O)oc(=O)c2cccc(C)c21
InChIInChI=1S/C21H23NO4/c1-14-8-7-11-17-18(14)22(21(24)26-20(17)23)12-4-5-13-25-19-15(2)9-6-10-16(19)3/h6-11H,4-5,12-13H2,1-3H3
InChIKeyZLXTYICXSAEXAW-UHFFFAOYSA-N
XLogP3.74
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.74
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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Related Compounds

8-methyl-1-(3-methylbutyl)-3,1-benzoxazine-2,4-dione
CID 18803315
1-[2-(4-chloro-3-methylphenoxy)ethyl]-8-methyl-3,1-benzoxazine-2,4-dione
CID 18803337
8-bromo-1-[2-(2,6-dimethylphenoxy)ethyl]-6-methyl-3,1-benzoxazine-2,4-dione
CID 18802690
1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802307
8-chloro-1-(4-naphthalen-2-yloxybutyl)-3,1-benzoxazine-2,4-dione
CID 18803635
1-[4-(4-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802300
1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802299
4,8-dimethyl-1-[4-(4-methylphenoxy)butyl]quinolin-2-one
CID 39768203
8-chloro-1-[2-(3-methylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione
CID 18803591
8-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-6-methyl-3,1-benzoxazine-2,4-dione
CID 18802724
8-chloro-1-[2-(4-methoxyphenoxy)ethyl]-3,1-benzoxazine-2,4-dione
CID 18803593
6-bromo-1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802954

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethylphenoxy)butyl]-8-methyl-3,1-benzoxazine-2,4-dione?
The IUPAC name of 1-[4-(2,6-dimethylphenoxy)butyl]-8-methyl-3,1-benzoxazine-2,4-dione (CID 18803377) is 1-[4-(2,6-dimethylphenoxy)butyl]-8-methyl-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 1-[4-(2,6-dimethylphenoxy)butyl]-8-methyl-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 1-[4-(2,6-dimethylphenoxy)butyl]-8-methyl-3,1-benzoxazine-2,4-dione is Cc1cccc(C)c1OCCCCn1c(=O)oc(=O)c2cccc(C)c21.
What is the InChIKey of 1-[4-(2,6-dimethylphenoxy)butyl]-8-methyl-3,1-benzoxazine-2,4-dione?
The InChIKey is ZLXTYICXSAEXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14-8-7-11-17-18(14)22(21(24)26-20(17)23)12-4-5-13-25-19-15(2)9-6-10-16(19)3/h6-11H,4-5,12-13H2,1-3H3.
What are the key properties of 1-[4-(2,6-dimethylphenoxy)butyl]-8-methyl-3,1-benzoxazine-2,4-dione?
1-[4-(2,6-dimethylphenoxy)butyl]-8-methyl-3,1-benzoxazine-2,4-dione has a molecular weight of 353.42 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethylphenoxy)butyl]-8-methyl-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 18803377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).