4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid

C30H35ClN2O3 — CID 45111364

IUPAC4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCC(c1c2c(nn1-c1ccc(Cl)cc1)CCCC2)C1CCCCC1
InChIInChI=1S/C30H35ClN2O3/c1-19-16-22(30(34)35)17-20(2)29(19)36-18-26(21-8-4-3-5-9-21)28-25-10-6-7-11-27(25)32-33(28)24-14-12-23(31)13-15-24/h12-17,21,26H,3-11,18H2,1-2H3,(H,34,35)
InChIKeyHQCZGGVKFXVXKA-UHFFFAOYSA-N
MW507.07 g/mol
LogP7.46
Rot. Bonds7

About 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid

4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid (PubChem CID 45111364) has the molecular formula C30H35ClN2O3 and a molecular weight of 507.07 g/mol. Its IUPAC name is 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid
PubChem CID45111364
Molecular FormulaC30H35ClN2O3
Molecular Weight507.07 g/mol
Exact Mass506.23
IUPAC Name4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCC(c1c2c(nn1-c1ccc(Cl)cc1)CCCC2)C1CCCCC1
InChIInChI=1S/C30H35ClN2O3/c1-19-16-22(30(34)35)17-20(2)29(19)36-18-26(21-8-4-3-5-9-21)28-25-10-6-7-11-27(25)32-33(28)24-14-12-23(31)13-15-24/h12-17,21,26H,3-11,18H2,1-2H3,(H,34,35)
InChIKeyHQCZGGVKFXVXKA-UHFFFAOYSA-N
XLogP7.46
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.07
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid (CID 45111364) is 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1OCC(c1c2c(nn1-c1ccc(Cl)cc1)CCCC2)C1CCCCC1.
What is the InChIKey of 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid?
The InChIKey is HQCZGGVKFXVXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O3/c1-19-16-22(30(34)35)17-20(2)29(19)36-18-26(21-8-4-3-5-9-21)28-25-10-6-7-11-27(25)32-33(28)24-14-12-23(31)13-15-24/h12-17,21,26H,3-11,18H2,1-2H3,(H,34,35).
What are the key properties of 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid?
4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid has a molecular weight of 507.07 g/mol, XLogP of 7.46, 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)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 45111364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).