1-[4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]phenoxy]cyclopropane-1-carboxylic acid

C30H27ClF2N2O4 — CID 45111803

IUPAC1-[4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]phenoxy]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Oc2ccc(OC(c3c4cc(F)c(F)cc4nn3-c3ccc(Cl)cc3)C3CCCCC3)cc2)CC1
InChIInChI=1S/C30H27ClF2N2O4/c31-19-6-8-20(9-7-19)35-27(23-16-24(32)25(33)17-26(23)34-35)28(18-4-2-1-3-5-18)38-21-10-12-22(13-11-21)39-30(14-15-30)29(36)37/h6-13,16-18,28H,1-5,14-15H2,(H,36,37)
InChIKeyASVCRMMBWPKVES-UHFFFAOYSA-N
MW553.01 g/mol
LogP7.65
Rot. Bonds8

About 1-[4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]phenoxy]cyclopropane-1-carboxylic acid

1-[4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]phenoxy]cyclopropane-1-carboxylic acid (PubChem CID 45111803) has the molecular formula C30H27ClF2N2O4 and a molecular weight of 553.01 g/mol. Its IUPAC name is 1-[4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]phenoxy]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]phenoxy]cyclopropane-1-carboxylic acid
PubChem CID45111803
Molecular FormulaC30H27ClF2N2O4
Molecular Weight553.01 g/mol
Exact Mass552.16
IUPAC Name1-[4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]phenoxy]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Oc2ccc(OC(c3c4cc(F)c(F)cc4nn3-c3ccc(Cl)cc3)C3CCCCC3)cc2)CC1
InChIInChI=1S/C30H27ClF2N2O4/c31-19-6-8-20(9-7-19)35-27(23-16-24(32)25(33)17-26(23)34-35)28(18-4-2-1-3-5-18)38-21-10-12-22(13-11-21)39-30(14-15-30)29(36)37/h6-13,16-18,28H,1-5,14-15H2,(H,36,37)
InChIKeyASVCRMMBWPKVES-UHFFFAOYSA-N
XLogP7.65
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.01
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]phenoxy]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]phenoxy]cyclopropane-1-carboxylic acid (CID 45111803) is 1-[4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]phenoxy]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]phenoxy]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]phenoxy]cyclopropane-1-carboxylic acid is O=C(O)C1(Oc2ccc(OC(c3c4cc(F)c(F)cc4nn3-c3ccc(Cl)cc3)C3CCCCC3)cc2)CC1.
What is the InChIKey of 1-[4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]phenoxy]cyclopropane-1-carboxylic acid?
The InChIKey is ASVCRMMBWPKVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF2N2O4/c31-19-6-8-20(9-7-19)35-27(23-16-24(32)25(33)17-26(23)34-35)28(18-4-2-1-3-5-18)38-21-10-12-22(13-11-21)39-30(14-15-30)29(36)37/h6-13,16-18,28H,1-5,14-15H2,(H,36,37).
What are the key properties of 1-[4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]phenoxy]cyclopropane-1-carboxylic acid?
1-[4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]phenoxy]cyclopropane-1-carboxylic acid has a molecular weight of 553.01 g/mol, XLogP of 7.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylmethoxy]phenoxy]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 45111803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).