4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid

C30H29ClF2N2O3 — CID 45111367

IUPAC4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCC(c1c2cc(F)c(F)cc2nn1-c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C30H29ClF2N2O3/c1-17-12-20(30(36)37)13-18(2)29(17)38-16-24(19-6-4-3-5-7-19)28-23-14-25(32)26(33)15-27(23)34-35(28)22-10-8-21(31)9-11-22/h8-15,19,24H,3-7,16H2,1-2H3,(H,36,37)
InChIKeyIBJIJZSTBBAVJD-UHFFFAOYSA-N
MW539.02 g/mol
LogP8.02
Rot. Bonds7

About 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid

4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid (PubChem CID 45111367) has the molecular formula C30H29ClF2N2O3 and a molecular weight of 539.02 g/mol. Its IUPAC name is 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid
PubChem CID45111367
Molecular FormulaC30H29ClF2N2O3
Molecular Weight539.02 g/mol
Exact Mass538.18
IUPAC Name4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCC(c1c2cc(F)c(F)cc2nn1-c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C30H29ClF2N2O3/c1-17-12-20(30(36)37)13-18(2)29(17)38-16-24(19-6-4-3-5-7-19)28-23-14-25(32)26(33)15-27(23)34-35(28)22-10-8-21(31)9-11-22/h8-15,19,24H,3-7,16H2,1-2H3,(H,36,37)
InChIKeyIBJIJZSTBBAVJD-UHFFFAOYSA-N
XLogP8.02
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.02
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid with MolForge

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Related Compounds

4-[2-[5-chloro-1-(diphenylmethyl)-2-methyl-1H-indol-3-yl]-ethoxy]2-fluorobenzoic acid
CID 11634910
4-{2-[2-(4-Chloro-phenyl)-2,4,5,6-tetrahydro-cyclopentapyrazol-3-yl]-2-cyclohexyl-ethoxy}-3,5-dimethyl-benzoic acid
CID 53377586
4-[5-Chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-[(3-ethoxycarbonylphenyl)methoxy]benzoic acid
CID 176491862
4-[5-Chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-(phenoxymethyl)benzoic acid
CID 177692645
4-[5-Chloro-1-[2-(trifluoromethyl)benzoyl]indazol-3-yl]-3-phenylmethoxybenzoic acid
CID 177692652
4-[5-Chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-[(4-methoxyphenyl)methoxy]benzoic acid
CID 177692656
3-[(3-Carboxyphenyl)methoxy]-4-[5-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoic acid
CID 177692657
3-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoic Acid
CID 11613045
4-[4-(2-benzyl-7-trifluoromethyl-2H-indazol-3-yl)-phenoxy]-benzoic acid
CID 11634528
[Rac]-4-{[2-(4-chloro-phenyl)-5,6-difluoro-2h-indazol-3-yl]-cyclohexyl-methoxy}-3,5-dimethyl-benzoic acid methyl ester
CID 45111059
[Rac]-4-{[2-(4-chloro-phenyl)-5,6-difluoro-2h-indazol-3-yl]-cyclohexyl-methoxy}-3,5-dimethyl-benzoic acid
CID 45111060
[rac]-4-{2-[2-(4-chloro-phenyl)-5,6-difluoro-2H-indazol-3-yl]-2-cyclohexyl-ethoxy}-3,5-dimethyl-benzoic acid methyl ester
CID 67131136

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid (CID 45111367) is 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1OCC(c1c2cc(F)c(F)cc2nn1-c1ccc(Cl)cc1)C1CCCCC1.
What is the InChIKey of 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid?
The InChIKey is IBJIJZSTBBAVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N2O3/c1-17-12-20(30(36)37)13-18(2)29(17)38-16-24(19-6-4-3-5-7-19)28-23-14-25(32)26(33)15-27(23)34-35(28)22-10-8-21(31)9-11-22/h8-15,19,24H,3-7,16H2,1-2H3,(H,36,37).
What are the key properties of 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid?
4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid has a molecular weight of 539.02 g/mol, XLogP of 8.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 45111367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).