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

C19H18BrNO4 — CID 18802690

IUPAC8-bromo-1-[2-(2,6-dimethylphenoxy)ethyl]-6-methyl-3,1-benzoxazine-2,4-dione
SMILESCc1cc(Br)c2c(c1)c(=O)oc(=O)n2CCOc1c(C)cccc1C
InChIInChI=1S/C19H18BrNO4/c1-11-9-14-16(15(20)10-11)21(19(23)25-18(14)22)7-8-24-17-12(2)5-4-6-13(17)3/h4-6,9-10H,7-8H2,1-3H3
InChIKeyJWRWWAGXCXHKER-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.72
Rot. Bonds4

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

8-bromo-1-[2-(2,6-dimethylphenoxy)ethyl]-6-methyl-3,1-benzoxazine-2,4-dione (PubChem CID 18802690) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is 8-bromo-1-[2-(2,6-dimethylphenoxy)ethyl]-6-methyl-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name8-bromo-1-[2-(2,6-dimethylphenoxy)ethyl]-6-methyl-3,1-benzoxazine-2,4-dione
PubChem CID18802690
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Name8-bromo-1-[2-(2,6-dimethylphenoxy)ethyl]-6-methyl-3,1-benzoxazine-2,4-dione
SMILESCc1cc(Br)c2c(c1)c(=O)oc(=O)n2CCOc1c(C)cccc1C
InChIInChI=1S/C19H18BrNO4/c1-11-9-14-16(15(20)10-11)21(19(23)25-18(14)22)7-8-24-17-12(2)5-4-6-13(17)3/h4-6,9-10H,7-8H2,1-3H3
InChIKeyJWRWWAGXCXHKER-UHFFFAOYSA-N
XLogP3.72
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-[2-(2,6-dimethylphenoxy)ethyl]-6-methyl-3,1-benzoxazine-2,4-dione?
The IUPAC name of 8-bromo-1-[2-(2,6-dimethylphenoxy)ethyl]-6-methyl-3,1-benzoxazine-2,4-dione (CID 18802690) is 8-bromo-1-[2-(2,6-dimethylphenoxy)ethyl]-6-methyl-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 8-bromo-1-[2-(2,6-dimethylphenoxy)ethyl]-6-methyl-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 8-bromo-1-[2-(2,6-dimethylphenoxy)ethyl]-6-methyl-3,1-benzoxazine-2,4-dione is Cc1cc(Br)c2c(c1)c(=O)oc(=O)n2CCOc1c(C)cccc1C.
What is the InChIKey of 8-bromo-1-[2-(2,6-dimethylphenoxy)ethyl]-6-methyl-3,1-benzoxazine-2,4-dione?
The InChIKey is JWRWWAGXCXHKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-11-9-14-16(15(20)10-11)21(19(23)25-18(14)22)7-8-24-17-12(2)5-4-6-13(17)3/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of 8-bromo-1-[2-(2,6-dimethylphenoxy)ethyl]-6-methyl-3,1-benzoxazine-2,4-dione?
8-bromo-1-[2-(2,6-dimethylphenoxy)ethyl]-6-methyl-3,1-benzoxazine-2,4-dione has a molecular weight of 404.26 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-[2-(2,6-dimethylphenoxy)ethyl]-6-methyl-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 18802690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).