(E)-3-[1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-enoic acid

C20H17F3N2O3 — CID 70806055

IUPAC(E)-3-[1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-enoic acid
SMILESCc1ccc(Cn2nc(/C=C/C(=O)O)c3ccc(OC(F)(F)F)cc32)c(C)c1
InChIInChI=1S/C20H17F3N2O3/c1-12-3-4-14(13(2)9-12)11-25-18-10-15(28-20(21,22)23)5-6-16(18)17(24-25)7-8-19(26)27/h3-10H,11H2,1-2H3,(H,26,27)/b8-7+
InChIKeyRIVQITGHCKFQJL-BQYQJAHWSA-N
MW390.36 g/mol
LogP4.70
Rot. Bonds5

About (E)-3-[1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-enoic acid

(E)-3-[1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-enoic acid (PubChem CID 70806055) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is (E)-3-[1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-enoic acid
PubChem CID70806055
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Name(E)-3-[1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-enoic acid
SMILESCc1ccc(Cn2nc(/C=C/C(=O)O)c3ccc(OC(F)(F)F)cc32)c(C)c1
InChIInChI=1S/C20H17F3N2O3/c1-12-3-4-14(13(2)9-12)11-25-18-10-15(28-20(21,22)23)5-6-16(18)17(24-25)7-8-19(26)27/h3-10H,11H2,1-2H3,(H,26,27)/b8-7+
InChIKeyRIVQITGHCKFQJL-BQYQJAHWSA-N
XLogP4.70
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-enoic acid (CID 70806055) is (E)-3-[1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-enoic acid is Cc1ccc(Cn2nc(/C=C/C(=O)O)c3ccc(OC(F)(F)F)cc32)c(C)c1.
What is the InChIKey of (E)-3-[1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-enoic acid?
The InChIKey is RIVQITGHCKFQJL-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-12-3-4-14(13(2)9-12)11-25-18-10-15(28-20(21,22)23)5-6-16(18)17(24-25)7-8-19(26)27/h3-10H,11H2,1-2H3,(H,26,27)/b8-7+.
What are the key properties of (E)-3-[1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-enoic acid?
(E)-3-[1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-enoic acid has a molecular weight of 390.36 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2,4-dimethylphenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 70806055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).