6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylic acid

C18H16ClFN2O2 — CID 56591698

IUPAC6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylic acid
SMILESC=CC1(C)CC(c2ccc(F)c(Cl)c2)Nc2ccc(C(=O)O)nc21
InChIInChI=1S/C18H16ClFN2O2/c1-3-18(2)9-15(10-4-5-12(20)11(19)8-10)21-13-6-7-14(17(23)24)22-16(13)18/h3-8,15,21H,1,9H2,2H3,(H,23,24)
InChIKeyDIXHEMUZJZECJP-UHFFFAOYSA-N
MW346.79 g/mol
LogP4.57
Rot. Bonds3

About 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylic acid

6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylic acid (PubChem CID 56591698) has the molecular formula C18H16ClFN2O2 and a molecular weight of 346.79 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylic acid
PubChem CID56591698
Molecular FormulaC18H16ClFN2O2
Molecular Weight346.79 g/mol
Exact Mass346.09
IUPAC Name6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylic acid
SMILESC=CC1(C)CC(c2ccc(F)c(Cl)c2)Nc2ccc(C(=O)O)nc21
InChIInChI=1S/C18H16ClFN2O2/c1-3-18(2)9-15(10-4-5-12(20)11(19)8-10)21-13-6-7-14(17(23)24)22-16(13)18/h3-8,15,21H,1,9H2,2H3,(H,23,24)
InChIKeyDIXHEMUZJZECJP-UHFFFAOYSA-N
XLogP4.57
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylic acid?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylic acid (CID 56591698) is 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylic acid.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylic acid?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylic acid is C=CC1(C)CC(c2ccc(F)c(Cl)c2)Nc2ccc(C(=O)O)nc21.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylic acid?
The InChIKey is DIXHEMUZJZECJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O2/c1-3-18(2)9-15(10-4-5-12(20)11(19)8-10)21-13-6-7-14(17(23)24)22-16(13)18/h3-8,15,21H,1,9H2,2H3,(H,23,24).
What are the key properties of 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylic acid?
6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylic acid has a molecular weight of 346.79 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)-8-ethenyl-8-methyl-6,7-dihydro-5H-1,5-naphthyridine-2-carboxylic acid is sourced from PubChem (CID 56591698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).