4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoic acid

C28H25ClF2N2O3 — CID 59253136

IUPAC4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COC(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)cc1
InChIInChI=1S/C28H25ClF2N2O3/c29-20-10-12-21(13-11-20)33-26(22-14-23(30)24(31)15-25(22)32-33)27(18-4-2-1-3-5-18)36-16-17-6-8-19(9-7-17)28(34)35/h6-15,18,27H,1-5,16H2,(H,34,35)
InChIKeyLTCHSVJMTDKTCM-UHFFFAOYSA-N
MW510.97 g/mol
LogP7.49
Rot. Bonds7

About 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoic acid

4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoic acid (PubChem CID 59253136) has the molecular formula C28H25ClF2N2O3 and a molecular weight of 510.97 g/mol. Its IUPAC name is 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoic acid
PubChem CID59253136
Molecular FormulaC28H25ClF2N2O3
Molecular Weight510.97 g/mol
Exact Mass510.15
IUPAC Name4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COC(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)cc1
InChIInChI=1S/C28H25ClF2N2O3/c29-20-10-12-21(13-11-20)33-26(22-14-23(30)24(31)15-25(22)32-33)27(18-4-2-1-3-5-18)36-16-17-6-8-19(9-7-17)28(34)35/h6-15,18,27H,1-5,16H2,(H,34,35)
InChIKeyLTCHSVJMTDKTCM-UHFFFAOYSA-N
XLogP7.49
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.97
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoic acid (CID 59253136) is 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoic acid is O=C(O)c1ccc(COC(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)cc1.
What is the InChIKey of 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoic acid?
The InChIKey is LTCHSVJMTDKTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF2N2O3/c29-20-10-12-21(13-11-20)33-26(22-14-23(30)24(31)15-25(22)32-33)27(18-4-2-1-3-5-18)36-16-17-6-8-19(9-7-17)28(34)35/h6-15,18,27H,1-5,16H2,(H,34,35).
What are the key properties of 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoic acid?
4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoic acid has a molecular weight of 510.97 g/mol, XLogP of 7.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]methyl]benzoic acid is sourced from PubChem (CID 59253136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).