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

C19H18BrNO4 — CID 18802954

IUPAC6-bromo-1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
SMILESCc1cccc(OCCCCn2c(=O)oc(=O)c3cc(Br)ccc32)c1
InChIInChI=1S/C19H18BrNO4/c1-13-5-4-6-15(11-13)24-10-3-2-9-21-17-8-7-14(20)12-16(17)18(22)25-19(21)23/h4-8,11-12H,2-3,9-10H2,1H3
InChIKeyOYWIUHBILDPWQK-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.88
Rot. Bonds6

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

6-bromo-1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione (PubChem CID 18802954) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is 6-bromo-1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6-bromo-1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
PubChem CID18802954
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Name6-bromo-1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
SMILESCc1cccc(OCCCCn2c(=O)oc(=O)c3cc(Br)ccc32)c1
InChIInChI=1S/C19H18BrNO4/c1-13-5-4-6-15(11-13)24-10-3-2-9-21-17-8-7-14(20)12-16(17)18(22)25-19(21)23/h4-8,11-12H,2-3,9-10H2,1H3
InChIKeyOYWIUHBILDPWQK-UHFFFAOYSA-N
XLogP3.88
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.88
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

1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802299
6-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802965
6-bromo-1-[2-(2,3-dimethylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione
CID 18802931
1-[4-(4-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802300
1-[3-(2,5-dimethylphenoxy)propyl]-6-methyl-3,1-benzoxazine-2,4-dione
CID 18802468
8-chloro-1-[2-(3-methylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione
CID 18803591
1-[2-(4-chloro-3-methylphenoxy)ethyl]-6-methyl-3,1-benzoxazine-2,4-dione
CID 18802463
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802307
6-chloro-1-[3-(2,5-dimethylphenoxy)propyl]-3,1-benzoxazine-2,4-dione
CID 18803137
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
3-[2-(3-aminophenoxy)ethyl]-6-methyl-1,3-benzoxazol-2-one
CID 82344656

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione?
The IUPAC name of 6-bromo-1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione (CID 18802954) is 6-bromo-1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 6-bromo-1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 6-bromo-1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione is Cc1cccc(OCCCCn2c(=O)oc(=O)c3cc(Br)ccc32)c1.
What is the InChIKey of 6-bromo-1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione?
The InChIKey is OYWIUHBILDPWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-13-5-4-6-15(11-13)24-10-3-2-9-21-17-8-7-14(20)12-16(17)18(22)25-19(21)23/h4-8,11-12H,2-3,9-10H2,1H3.
What are the key properties of 6-bromo-1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione?
6-bromo-1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione has a molecular weight of 404.26 g/mol, XLogP of 3.88, 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-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 18802954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).