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

C30H31ClN2O3 — CID 45110921

IUPAC4-[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCC(c1c2ccccc2nn1-c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C30H31ClN2O3/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/h6-7,10-17,21,26H,3-5,8-9,18H2,1-2H3,(H,34,35)
InChIKeyAEZYPPIJLICYBP-UHFFFAOYSA-N
MW503.04 g/mol
LogP7.74
Rot. Bonds7

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

4-[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid (PubChem CID 45110921) has the molecular formula C30H31ClN2O3 and a molecular weight of 503.04 g/mol. Its IUPAC name is 4-[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid
PubChem CID45110921
Molecular FormulaC30H31ClN2O3
Molecular Weight503.04 g/mol
Exact Mass502.20
IUPAC Name4-[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCC(c1c2ccccc2nn1-c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C30H31ClN2O3/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/h6-7,10-17,21,26H,3-5,8-9,18H2,1-2H3,(H,34,35)
InChIKeyAEZYPPIJLICYBP-UHFFFAOYSA-N
XLogP7.74
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.04
LogP ≤ 57.74
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)indazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid (CID 45110921) is 4-[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1OCC(c1c2ccccc2nn1-c1ccc(Cl)cc1)C1CCCCC1.
What is the InChIKey of 4-[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid?
The InChIKey is AEZYPPIJLICYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O3/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/h6-7,10-17,21,26H,3-5,8-9,18H2,1-2H3,(H,34,35).
What are the key properties of 4-[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid?
4-[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid has a molecular weight of 503.04 g/mol, XLogP of 7.74, 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)indazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 45110921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).