6-[(3Z,5E)-6-chloro-7-fluoroocta-3,5,7-trienyl]-1-(2-hydroxyethyl)-7-(4-methoxybutoxy)-4-oxo-1,8-naphthyridine-3-carboxylic acid

C24H28ClFN2O6 — CID 143833058

IUPAC6-[(3Z,5E)-6-chloro-7-fluoroocta-3,5,7-trienyl]-1-(2-hydroxyethyl)-7-(4-methoxybutoxy)-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESC=C(F)/C(Cl)=C\C=C/CCc1cc2c(=O)c(C(=O)O)cn(CCO)c2nc1OCCCCOC
InChIInChI=1S/C24H28ClFN2O6/c1-16(26)20(25)9-5-3-4-8-17-14-18-21(30)19(24(31)32)15-28(10-11-29)22(18)27-23(17)34-13-7-6-12-33-2/h3,5,9,14-15,29H,1,4,6-8,10-13H2,2H3,(H,31,32)/b5-3-,20-9+
InChIKeyWWOTVRBALKWXDY-LXILKSQISA-N
MW494.95 g/mol
LogP3.99
Rot. Bonds14

About 6-[(3Z,5E)-6-chloro-7-fluoroocta-3,5,7-trienyl]-1-(2-hydroxyethyl)-7-(4-methoxybutoxy)-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[(3Z,5E)-6-chloro-7-fluoroocta-3,5,7-trienyl]-1-(2-hydroxyethyl)-7-(4-methoxybutoxy)-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 143833058) has the molecular formula C24H28ClFN2O6 and a molecular weight of 494.95 g/mol. Its IUPAC name is 6-[(3Z,5E)-6-chloro-7-fluoroocta-3,5,7-trienyl]-1-(2-hydroxyethyl)-7-(4-methoxybutoxy)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3Z,5E)-6-chloro-7-fluoroocta-3,5,7-trienyl]-1-(2-hydroxyethyl)-7-(4-methoxybutoxy)-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID143833058
Molecular FormulaC24H28ClFN2O6
Molecular Weight494.95 g/mol
Exact Mass494.16
IUPAC Name6-[(3Z,5E)-6-chloro-7-fluoroocta-3,5,7-trienyl]-1-(2-hydroxyethyl)-7-(4-methoxybutoxy)-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESC=C(F)/C(Cl)=C\C=C/CCc1cc2c(=O)c(C(=O)O)cn(CCO)c2nc1OCCCCOC
InChIInChI=1S/C24H28ClFN2O6/c1-16(26)20(25)9-5-3-4-8-17-14-18-21(30)19(24(31)32)15-28(10-11-29)22(18)27-23(17)34-13-7-6-12-33-2/h3,5,9,14-15,29H,1,4,6-8,10-13H2,2H3,(H,31,32)/b5-3-,20-9+
InChIKeyWWOTVRBALKWXDY-LXILKSQISA-N
XLogP3.99
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.95
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(dimethylamino)propoxy]-6-[(2-fluoro-3-methylphenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 143833116
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-(3-hydroxypropyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 70992591
7-chloro-6-fluoro-1-[2-(1-methoxyethoxy)ethyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 139766013
1-[6-(2-chloro-4-methoxyphenoxy)hexyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 19378809
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 58334723
6-[(4-fluorophenoxy)methyl]-1-(2-hydroxyethyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid;propane
CID 143833061
1-chloro-3-ethyl-2-fluorobenzene;7-(dimethylamino)-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;ethane;2-methylpropane
CID 143833001
7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(2-fluoroethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10472289
7-(azetidin-1-yl)-1-(2-hydroxyethyl)-4-oxo-6-[(2,4,6-trifluorophenyl)methylamino]-1,8-naphthyridine-3-carboxylic acid
CID 143833039
6-[(3-chloro-2-fluorophenyl)methyl]-7-(cyclohexylmethoxy)-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
CID 5277095
6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-(3-methoxypropoxy)-4-oxoquinoline-3-carboxylic acid
CID 76590381
5-oxo-8-prop-2-enyl-2-pyrrol-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 70566888

Frequently Asked Questions

What is the IUPAC name of 6-[(3Z,5E)-6-chloro-7-fluoroocta-3,5,7-trienyl]-1-(2-hydroxyethyl)-7-(4-methoxybutoxy)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-[(3Z,5E)-6-chloro-7-fluoroocta-3,5,7-trienyl]-1-(2-hydroxyethyl)-7-(4-methoxybutoxy)-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 143833058) is 6-[(3Z,5E)-6-chloro-7-fluoroocta-3,5,7-trienyl]-1-(2-hydroxyethyl)-7-(4-methoxybutoxy)-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3Z,5E)-6-chloro-7-fluoroocta-3,5,7-trienyl]-1-(2-hydroxyethyl)-7-(4-methoxybutoxy)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3Z,5E)-6-chloro-7-fluoroocta-3,5,7-trienyl]-1-(2-hydroxyethyl)-7-(4-methoxybutoxy)-4-oxo-1,8-naphthyridine-3-carboxylic acid is C=C(F)/C(Cl)=C\C=C/CCc1cc2c(=O)c(C(=O)O)cn(CCO)c2nc1OCCCCOC.
What is the InChIKey of 6-[(3Z,5E)-6-chloro-7-fluoroocta-3,5,7-trienyl]-1-(2-hydroxyethyl)-7-(4-methoxybutoxy)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is WWOTVRBALKWXDY-LXILKSQISA-N. The full InChI is InChI=1S/C24H28ClFN2O6/c1-16(26)20(25)9-5-3-4-8-17-14-18-21(30)19(24(31)32)15-28(10-11-29)22(18)27-23(17)34-13-7-6-12-33-2/h3,5,9,14-15,29H,1,4,6-8,10-13H2,2H3,(H,31,32)/b5-3-,20-9+.
What are the key properties of 6-[(3Z,5E)-6-chloro-7-fluoroocta-3,5,7-trienyl]-1-(2-hydroxyethyl)-7-(4-methoxybutoxy)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
6-[(3Z,5E)-6-chloro-7-fluoroocta-3,5,7-trienyl]-1-(2-hydroxyethyl)-7-(4-methoxybutoxy)-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 494.95 g/mol, XLogP of 3.99, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3Z,5E)-6-chloro-7-fluoroocta-3,5,7-trienyl]-1-(2-hydroxyethyl)-7-(4-methoxybutoxy)-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 143833058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).