3-(4-bromobutyl)-1-(3,4-dichlorophenyl)-4-hydroxy-1,8-naphthyridin-2-one

C18H15BrCl2N2O2 — CID 54737306

IUPAC3-(4-bromobutyl)-1-(3,4-dichlorophenyl)-4-hydroxy-1,8-naphthyridin-2-one
SMILESO=c1c(CCCCBr)c(O)c2cccnc2n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H15BrCl2N2O2/c19-8-2-1-4-13-16(24)12-5-3-9-22-17(12)23(18(13)25)11-6-7-14(20)15(21)10-11/h3,5-7,9-10,24H,1-2,4,8H2
InChIKeyFUNSXMWAMPBOMJ-UHFFFAOYSA-N
MW442.14 g/mol
LogP5.12
Rot. Bonds5

About 3-(4-bromobutyl)-1-(3,4-dichlorophenyl)-4-hydroxy-1,8-naphthyridin-2-one

3-(4-bromobutyl)-1-(3,4-dichlorophenyl)-4-hydroxy-1,8-naphthyridin-2-one (PubChem CID 54737306) has the molecular formula C18H15BrCl2N2O2 and a molecular weight of 442.14 g/mol. Its IUPAC name is 3-(4-bromobutyl)-1-(3,4-dichlorophenyl)-4-hydroxy-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name3-(4-bromobutyl)-1-(3,4-dichlorophenyl)-4-hydroxy-1,8-naphthyridin-2-one
PubChem CID54737306
Molecular FormulaC18H15BrCl2N2O2
Molecular Weight442.14 g/mol
Exact Mass439.97
IUPAC Name3-(4-bromobutyl)-1-(3,4-dichlorophenyl)-4-hydroxy-1,8-naphthyridin-2-one
SMILESO=c1c(CCCCBr)c(O)c2cccnc2n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H15BrCl2N2O2/c19-8-2-1-4-13-16(24)12-5-3-9-22-17(12)23(18(13)25)11-6-7-14(20)15(21)10-11/h3,5-7,9-10,24H,1-2,4,8H2
InChIKeyFUNSXMWAMPBOMJ-UHFFFAOYSA-N
XLogP5.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.14
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-4-hydroxy-3-(2-hydroxypropyl)-1,8-naphthyridin-2-one
CID 54717823
5-(3-butyl-4-hydroxy-2-oxo-1,8-naphthyridin-1-yl)-2-hydroxybenzoic acid
CID 54728926
[3-(4-bromobutyl)-2-oxo-1-phenyl-1,8-naphthyridin-4-yl] acetate
CID 71322085
3-but-3-enyl-4-hydroxy-1-phenyl-1,8-naphthyridin-2-one
CID 54737812
3-bromo-1-(3-chlorophenyl)-4-hydroxy-1,8-naphthyridin-2-one
CID 54706809
4-hydroxy-1-phenyl-3-prop-2-enyl-1,8-naphthyridin-2-one
CID 54686095
3-(cyclohexylmethyl)-4-hydroxy-1-phenyl-1,8-naphthyridin-2-one
CID 54735431
1-(3-chlorophenyl)-4-hydroxy-3-(thiolan-1-ium-1-yl)-1,8-naphthyridin-2-one
CID 139671049
3-butyl-1-hexyl-4-hydroxy-1,8-naphthyridin-2-one
CID 54734724
2-(bromomethyl)-3-(3,4-dichlorophenyl)quinazolin-4-one
CID 21216044
4-hydroxy-1-phenyl-3-(7-phenylheptanoyl)-1,8-naphthyridin-2-one
CID 68947735
4-hydroxy-3-[5-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)pentyl]-1-phenylquinolin-2-one
CID 110273136

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobutyl)-1-(3,4-dichlorophenyl)-4-hydroxy-1,8-naphthyridin-2-one?
The IUPAC name of 3-(4-bromobutyl)-1-(3,4-dichlorophenyl)-4-hydroxy-1,8-naphthyridin-2-one (CID 54737306) is 3-(4-bromobutyl)-1-(3,4-dichlorophenyl)-4-hydroxy-1,8-naphthyridin-2-one.
What is the SMILES notation for 3-(4-bromobutyl)-1-(3,4-dichlorophenyl)-4-hydroxy-1,8-naphthyridin-2-one?
The canonical SMILES for 3-(4-bromobutyl)-1-(3,4-dichlorophenyl)-4-hydroxy-1,8-naphthyridin-2-one is O=c1c(CCCCBr)c(O)c2cccnc2n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(4-bromobutyl)-1-(3,4-dichlorophenyl)-4-hydroxy-1,8-naphthyridin-2-one?
The InChIKey is FUNSXMWAMPBOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrCl2N2O2/c19-8-2-1-4-13-16(24)12-5-3-9-22-17(12)23(18(13)25)11-6-7-14(20)15(21)10-11/h3,5-7,9-10,24H,1-2,4,8H2.
What are the key properties of 3-(4-bromobutyl)-1-(3,4-dichlorophenyl)-4-hydroxy-1,8-naphthyridin-2-one?
3-(4-bromobutyl)-1-(3,4-dichlorophenyl)-4-hydroxy-1,8-naphthyridin-2-one has a molecular weight of 442.14 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobutyl)-1-(3,4-dichlorophenyl)-4-hydroxy-1,8-naphthyridin-2-one is sourced from PubChem (CID 54737306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).