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

C29H27ClF3NO6 — CID 157092372

IUPAC4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)C(CC2CCC(O)CC2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=1S/C29H27ClF3NO6/c30-22-10-12-25(40-29(32)33)26(27(22)31)19-7-11-23(34(39)15-19)21(13-16-3-8-20(35)9-4-16)24(36)14-17-1-5-18(6-2-17)28(37)38/h1-2,5-7,10-12,15-16,20-21,29,35H,3-4,8-9,13-14H2,(H,37,38)
InChIKeyAEURBYBETQVVEP-UHFFFAOYSA-N
MW577.98 g/mol
LogP5.92
Rot. Bonds10

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

4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoic acid (PubChem CID 157092372) has the molecular formula C29H27ClF3NO6 and a molecular weight of 577.98 g/mol. Its IUPAC name is 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoic acid
PubChem CID157092372
Molecular FormulaC29H27ClF3NO6
Molecular Weight577.98 g/mol
Exact Mass577.15
IUPAC Name4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)C(CC2CCC(O)CC2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=1S/C29H27ClF3NO6/c30-22-10-12-25(40-29(32)33)26(27(22)31)19-7-11-23(34(39)15-19)21(13-16-3-8-20(35)9-4-16)24(36)14-17-1-5-18(6-2-17)28(37)38/h1-2,5-7,10-12,15-16,20-21,29,35H,3-4,8-9,13-14H2,(H,37,38)
InChIKeyAEURBYBETQVVEP-UHFFFAOYSA-N
XLogP5.92
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.98
LogP ≤ 55.92
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'}

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Related Compounds

3-(3-(2-(Benzyloxy)-5-chlorophenyl)pyridin-2-yl)benzoic acid
CID 11235389
3-[4-(5-Chloro-2-phenylmethoxyphenyl)-3-pyridinyl]benzoic acid
CID 11350546
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
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-hydroxycyclohexyl)-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-hydroxycyclohexyl)-2-oxobutyl]benzoic acid (CID 157092372) is 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)-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-hydroxycyclohexyl)-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-hydroxycyclohexyl)-2-oxobutyl]benzoic acid is O=C(O)c1ccc(CC(=O)C(CC2CCC(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-hydroxycyclohexyl)-2-oxobutyl]benzoic acid?
The InChIKey is AEURBYBETQVVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3NO6/c30-22-10-12-25(40-29(32)33)26(27(22)31)19-7-11-23(34(39)15-19)21(13-16-3-8-20(35)9-4-16)24(36)14-17-1-5-18(6-2-17)28(37)38/h1-2,5-7,10-12,15-16,20-21,29,35H,3-4,8-9,13-14H2,(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-hydroxycyclohexyl)-2-oxobutyl]benzoic acid?
4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoic acid has a molecular weight of 577.98 g/mol, XLogP of 5.92, 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-hydroxycyclohexyl)-2-oxobutyl]benzoic acid is sourced from PubChem (CID 157092372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).