(6,6-difluoro-5-methylhex-5-enyl) 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate

C17H17ClF2N2O2 — CID 23020303

IUPAC(6,6-difluoro-5-methylhex-5-enyl) 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate
SMILESCC(CCCCOC(=O)c1cnc2nc(C)ccc2c1Cl)=C(F)F
InChIInChI=1S/C17H17ClF2N2O2/c1-10(15(19)20)5-3-4-8-24-17(23)13-9-21-16-12(14(13)18)7-6-11(2)22-16/h6-7,9H,3-5,8H2,1-2H3
InChIKeyMJSYPQHQPUYNSL-UHFFFAOYSA-N
MW354.78 g/mol
LogP5.09
Rot. Bonds6

About (6,6-difluoro-5-methylhex-5-enyl) 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate

(6,6-difluoro-5-methylhex-5-enyl) 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate (PubChem CID 23020303) has the molecular formula C17H17ClF2N2O2 and a molecular weight of 354.78 g/mol. Its IUPAC name is (6,6-difluoro-5-methylhex-5-enyl) 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Name(6,6-difluoro-5-methylhex-5-enyl) 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate
PubChem CID23020303
Molecular FormulaC17H17ClF2N2O2
Molecular Weight354.78 g/mol
Exact Mass354.09
IUPAC Name(6,6-difluoro-5-methylhex-5-enyl) 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate
SMILESCC(CCCCOC(=O)c1cnc2nc(C)ccc2c1Cl)=C(F)F
InChIInChI=1S/C17H17ClF2N2O2/c1-10(15(19)20)5-3-4-8-24-17(23)13-9-21-16-12(14(13)18)7-6-11(2)22-16/h6-7,9H,3-5,8H2,1-2H3
InChIKeyMJSYPQHQPUYNSL-UHFFFAOYSA-N
XLogP5.09
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.78
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6,6-difluoro-5-methylhex-5-enyl) 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate?
The IUPAC name of (6,6-difluoro-5-methylhex-5-enyl) 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate (CID 23020303) is (6,6-difluoro-5-methylhex-5-enyl) 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for (6,6-difluoro-5-methylhex-5-enyl) 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for (6,6-difluoro-5-methylhex-5-enyl) 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate is CC(CCCCOC(=O)c1cnc2nc(C)ccc2c1Cl)=C(F)F.
What is the InChIKey of (6,6-difluoro-5-methylhex-5-enyl) 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate?
The InChIKey is MJSYPQHQPUYNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N2O2/c1-10(15(19)20)5-3-4-8-24-17(23)13-9-21-16-12(14(13)18)7-6-11(2)22-16/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of (6,6-difluoro-5-methylhex-5-enyl) 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate?
(6,6-difluoro-5-methylhex-5-enyl) 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate has a molecular weight of 354.78 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-difluoro-5-methylhex-5-enyl) 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 23020303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).