4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxybut-1-ynyl)indazol-3-yl]-3-fluorobenzoic acid

C26H15ClF4N2O4 — CID 73295427

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxybut-1-ynyl)indazol-3-yl]-3-fluorobenzoic acid
SMILESCC(O)C#Cc1ccc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1
InChIInChI=1S/C26H15ClF4N2O4/c1-13(34)5-6-14-7-9-17-21(11-14)33(24(35)22-18(26(29,30)31)3-2-4-19(22)27)32-23(17)16-10-8-15(25(36)37)12-20(16)28/h2-4,7-13,34H,1H3,(H,36,37)
InChIKeyPMPPBNRULNNWNW-UHFFFAOYSA-N
MW530.86 g/mol
LogP5.63
Rot. Bonds3

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxybut-1-ynyl)indazol-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxybut-1-ynyl)indazol-3-yl]-3-fluorobenzoic acid (PubChem CID 73295427) has the molecular formula C26H15ClF4N2O4 and a molecular weight of 530.86 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxybut-1-ynyl)indazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxybut-1-ynyl)indazol-3-yl]-3-fluorobenzoic acid
PubChem CID73295427
Molecular FormulaC26H15ClF4N2O4
Molecular Weight530.86 g/mol
Exact Mass530.07
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxybut-1-ynyl)indazol-3-yl]-3-fluorobenzoic acid
SMILESCC(O)C#Cc1ccc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1
InChIInChI=1S/C26H15ClF4N2O4/c1-13(34)5-6-14-7-9-17-21(11-14)33(24(35)22-18(26(29,30)31)3-2-4-19(22)27)32-23(17)16-10-8-15(25(36)37)12-20(16)28/h2-4,7-13,34H,1H3,(H,36,37)
InChIKeyPMPPBNRULNNWNW-UHFFFAOYSA-N
XLogP5.63
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.86
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxybut-1-ynyl)indazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxybut-1-ynyl)indazol-3-yl]-3-fluorobenzoic acid (CID 73295427) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxybut-1-ynyl)indazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxybut-1-ynyl)indazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxybut-1-ynyl)indazol-3-yl]-3-fluorobenzoic acid is CC(O)C#Cc1ccc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxybut-1-ynyl)indazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is PMPPBNRULNNWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClF4N2O4/c1-13(34)5-6-14-7-9-17-21(11-14)33(24(35)22-18(26(29,30)31)3-2-4-19(22)27)32-23(17)16-10-8-15(25(36)37)12-20(16)28/h2-4,7-13,34H,1H3,(H,36,37).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxybut-1-ynyl)indazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxybut-1-ynyl)indazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 530.86 g/mol, XLogP of 5.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-hydroxybut-1-ynyl)indazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73295427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).