6-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-3,1-benzoxazine-2,4-dione

C18H14BrCl2NO4 — CID 18802965

IUPAC6-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-3,1-benzoxazine-2,4-dione
SMILESO=c1oc(=O)n(CCCCOc2cccc(Cl)c2Cl)c2ccc(Br)cc12
InChIInChI=1S/C18H14BrCl2NO4/c19-11-6-7-14-12(10-11)17(23)26-18(24)22(14)8-1-2-9-25-15-5-3-4-13(20)16(15)21/h3-7,10H,1-2,8-9H2
InChIKeyXZNHZBJSWJUMHY-UHFFFAOYSA-N
MW459.12 g/mol
LogP4.88
Rot. Bonds6

About 6-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-3,1-benzoxazine-2,4-dione

6-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-3,1-benzoxazine-2,4-dione (PubChem CID 18802965) has the molecular formula C18H14BrCl2NO4 and a molecular weight of 459.12 g/mol. Its IUPAC name is 6-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-3,1-benzoxazine-2,4-dione
PubChem CID18802965
Molecular FormulaC18H14BrCl2NO4
Molecular Weight459.12 g/mol
Exact Mass456.95
IUPAC Name6-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-3,1-benzoxazine-2,4-dione
SMILESO=c1oc(=O)n(CCCCOc2cccc(Cl)c2Cl)c2ccc(Br)cc12
InChIInChI=1S/C18H14BrCl2NO4/c19-11-6-7-14-12(10-11)17(23)26-18(24)22(14)8-1-2-9-25-15-5-3-4-13(20)16(15)21/h3-7,10H,1-2,8-9H2
InChIKeyXZNHZBJSWJUMHY-UHFFFAOYSA-N
XLogP4.88
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.12
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-bromo-1-[4-(2,3-dichlorophenoxy)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

Related Compounds

8-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-6-methyl-3,1-benzoxazine-2,4-dione
CID 18802724
6-bromo-1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802954
6-bromo-1-[2-(2,3-dimethylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione
CID 18802931
6-chloro-1-(2-naphthalen-1-yloxyethyl)-3,1-benzoxazine-2,4-dione
CID 18803121
1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802307
1-[3-(2,5-dichlorophenoxy)propyl]-3,1-benzoxazine-2,4-dione
CID 18802292
1-(3-naphthalen-1-yloxypropyl)-3,1-benzoxazine-2,4-dione
CID 4005781
6-chloro-1-[3-(2,5-dimethylphenoxy)propyl]-3,1-benzoxazine-2,4-dione
CID 18803137
1-[3-(2,5-dimethylphenoxy)propyl]-6-methyl-3,1-benzoxazine-2,4-dione
CID 18802468
1-[2-(4-bromophenoxy)ethyl]-8-chloro-3,1-benzoxazine-2,4-dione
CID 18803605
1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802299
8-chloro-1-(4-naphthalen-2-yloxybutyl)-3,1-benzoxazine-2,4-dione
CID 18803635

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-3,1-benzoxazine-2,4-dione?
The IUPAC name of 6-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-3,1-benzoxazine-2,4-dione (CID 18802965) is 6-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 6-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 6-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-3,1-benzoxazine-2,4-dione is O=c1oc(=O)n(CCCCOc2cccc(Cl)c2Cl)c2ccc(Br)cc12.
What is the InChIKey of 6-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-3,1-benzoxazine-2,4-dione?
The InChIKey is XZNHZBJSWJUMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrCl2NO4/c19-11-6-7-14-12(10-11)17(23)26-18(24)22(14)8-1-2-9-25-15-5-3-4-13(20)16(15)21/h3-7,10H,1-2,8-9H2.
What are the key properties of 6-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-3,1-benzoxazine-2,4-dione?
6-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-3,1-benzoxazine-2,4-dione has a molecular weight of 459.12 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 18802965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).