4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoic acid

C30H29ClF3NO6 — CID 160952492

IUPAC4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoic acid
SMILESCC1(O)CCC(CC(C(=O)Cc2ccc(C(=O)O)cc2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])CC1
InChIInChI=1S/C30H29ClF3NO6/c1-30(39)12-10-18(11-13-30)14-21(24(36)15-17-2-4-19(5-3-17)28(37)38)23-8-6-20(16-35(23)40)26-25(41-29(33)34)9-7-22(31)27(26)32/h2-9,16,18,21,29,39H,10-15H2,1H3,(H,37,38)
InChIKeySVYGTZSGBBILGX-UHFFFAOYSA-N
MW592.01 g/mol
LogP6.31
Rot. Bonds10

About 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoic acid

4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoic acid (PubChem CID 160952492) has the molecular formula C30H29ClF3NO6 and a molecular weight of 592.01 g/mol. Its IUPAC name is 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoic acid
PubChem CID160952492
Molecular FormulaC30H29ClF3NO6
Molecular Weight592.01 g/mol
Exact Mass591.16
IUPAC Name4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoic acid
SMILESCC1(O)CCC(CC(C(=O)Cc2ccc(C(=O)O)cc2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])CC1
InChIInChI=1S/C30H29ClF3NO6/c1-30(39)12-10-18(11-13-30)14-21(24(36)15-17-2-4-19(5-3-17)28(37)38)23-8-6-20(16-35(23)40)26-25(41-29(33)34)9-7-22(31)27(26)32/h2-9,16,18,21,29,39H,10-15H2,1H3,(H,37,38)
InChIKeySVYGTZSGBBILGX-UHFFFAOYSA-N
XLogP6.31
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.01
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoic acid with MolForge

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Related Compounds

3-(3-(2-(Benzyloxy)-5-chlorophenyl)pyridin-2-yl)benzoic acid
CID 11235389
3-(3-(2-(Benzyloxy)-5-chlorophenyl)pyridin-4-yl)benzoic acid
CID 11464169
5-(2-(2-(4-Fluorobenzyloxy)-5-chlorophenyl)cyclopent-1-enyl)-2-methylnicotinic acid
CID 44430775
US10143681, Example 18
CID 134261903
US10143681, Example 55
CID 134261917
US10143681, Example 14
CID 134261968
2-(1-((4-Carboxyphenyl)amino)-3-((1r,4r)-4-hydroxy-4-methylcyclohexyl)-1-oxopropan-2-yl)-5-(3-chloro-6-(difluoromethoxy)-2-fluorophenyl)pyridine 1-oxide
CID 134261970
US10143681, Example 100
CID 134262025
2-(1-((4-Carboxyphenyl)amino)-3-cyclopropyl-1-oxopropan-2-yl)-5-(3-chloro-6-(difluoromethoxy)-2-fluorophenyl)-4-methoxypyridine 1-oxide
CID 134262031
US10143681, Example 56
CID 134262045
US10143681, Example 103
CID 134262078
US10143681, Example 35
CID 134262099

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoic acid?
The IUPAC name of 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoic acid (CID 160952492) is 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoic acid.
What is the SMILES notation for 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoic acid?
The canonical SMILES for 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoic acid is CC1(O)CCC(CC(C(=O)Cc2ccc(C(=O)O)cc2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])CC1.
What is the InChIKey of 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoic acid?
The InChIKey is SVYGTZSGBBILGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3NO6/c1-30(39)12-10-18(11-13-30)14-21(24(36)15-17-2-4-19(5-3-17)28(37)38)23-8-6-20(16-35(23)40)26-25(41-29(33)34)9-7-22(31)27(26)32/h2-9,16,18,21,29,39H,10-15H2,1H3,(H,37,38).
What are the key properties of 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoic acid?
4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoic acid has a molecular weight of 592.01 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxy-4-methylcyclohexyl)-2-oxobutyl]benzoic acid is sourced from PubChem (CID 160952492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).