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

C19H16BrCl2NO4 — CID 18802724

IUPAC8-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-6-methyl-3,1-benzoxazine-2,4-dione
SMILESCc1cc(Br)c2c(c1)c(=O)oc(=O)n2CCCCOc1cccc(Cl)c1Cl
InChIInChI=1S/C19H16BrCl2NO4/c1-11-9-12-17(13(20)10-11)23(19(25)27-18(12)24)7-2-3-8-26-15-6-4-5-14(21)16(15)22/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyLMGZEAJVWZRGLJ-UHFFFAOYSA-N
MW473.15 g/mol
LogP5.19
Rot. Bonds6

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

8-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-6-methyl-3,1-benzoxazine-2,4-dione (PubChem CID 18802724) has the molecular formula C19H16BrCl2NO4 and a molecular weight of 473.15 g/mol. Its IUPAC name is 8-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-6-methyl-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name8-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-6-methyl-3,1-benzoxazine-2,4-dione
PubChem CID18802724
Molecular FormulaC19H16BrCl2NO4
Molecular Weight473.15 g/mol
Exact Mass470.96
IUPAC Name8-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-6-methyl-3,1-benzoxazine-2,4-dione
SMILESCc1cc(Br)c2c(c1)c(=O)oc(=O)n2CCCCOc1cccc(Cl)c1Cl
InChIInChI=1S/C19H16BrCl2NO4/c1-11-9-12-17(13(20)10-11)23(19(25)27-18(12)24)7-2-3-8-26-15-6-4-5-14(21)16(15)22/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyLMGZEAJVWZRGLJ-UHFFFAOYSA-N
XLogP5.19
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.15
LogP ≤ 55.19
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

6-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802965
8-bromo-1-[2-(2,6-dimethylphenoxy)ethyl]-6-methyl-3,1-benzoxazine-2,4-dione
CID 18802690
8-bromo-6-methyl-1-(2-phenoxyethyl)-3,1-benzoxazine-2,4-dione
CID 18802671
7-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-5-methylindole-2,3-dione
CID 18802654
6,8-dichloro-1-[2-(2,3-dimethylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione
CID 18803869
8-chloro-1-(4-naphthalen-2-yloxybutyl)-3,1-benzoxazine-2,4-dione
CID 18803635
1-[4-(2,6-dimethylphenoxy)butyl]-8-methyl-3,1-benzoxazine-2,4-dione
CID 18803377
8-chloro-1-[2-(3-methylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione
CID 18803591
1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802307
6-bromo-1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802954
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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-6-methyl-3,1-benzoxazine-2,4-dione?
The IUPAC name of 8-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-6-methyl-3,1-benzoxazine-2,4-dione (CID 18802724) is 8-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-6-methyl-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 8-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-6-methyl-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 8-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-6-methyl-3,1-benzoxazine-2,4-dione is Cc1cc(Br)c2c(c1)c(=O)oc(=O)n2CCCCOc1cccc(Cl)c1Cl.
What is the InChIKey of 8-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-6-methyl-3,1-benzoxazine-2,4-dione?
The InChIKey is LMGZEAJVWZRGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrCl2NO4/c1-11-9-12-17(13(20)10-11)23(19(25)27-18(12)24)7-2-3-8-26-15-6-4-5-14(21)16(15)22/h4-6,9-10H,2-3,7-8H2,1H3.
What are the key properties of 8-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-6-methyl-3,1-benzoxazine-2,4-dione?
8-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-6-methyl-3,1-benzoxazine-2,4-dione has a molecular weight of 473.15 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-6-methyl-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 18802724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).