3-methoxy-4-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propoxy]benzoic acid

C24H19F3N2O5 — CID 141157756

IUPAC3-methoxy-4-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propoxy]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCC(O)(c1ccc2c(cnn2-c2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C24H19F3N2O5/c1-33-21-12-15(22(30)31)7-10-20(21)34-14-23(32,24(25,26)27)17-8-9-19-16(11-17)13-28-29(19)18-5-3-2-4-6-18/h2-13,32H,14H2,1H3,(H,30,31)
InChIKeyHFPQVNYOPFEAGL-UHFFFAOYSA-N
MW472.42 g/mol
LogP4.56
Rot. Bonds7

About 3-methoxy-4-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propoxy]benzoic acid

3-methoxy-4-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propoxy]benzoic acid (PubChem CID 141157756) has the molecular formula C24H19F3N2O5 and a molecular weight of 472.42 g/mol. Its IUPAC name is 3-methoxy-4-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propoxy]benzoic acid
PubChem CID141157756
Molecular FormulaC24H19F3N2O5
Molecular Weight472.42 g/mol
Exact Mass472.12
IUPAC Name3-methoxy-4-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propoxy]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCC(O)(c1ccc2c(cnn2-c2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C24H19F3N2O5/c1-33-21-12-15(22(30)31)7-10-20(21)34-14-23(32,24(25,26)27)17-8-9-19-16(11-17)13-28-29(19)18-5-3-2-4-6-18/h2-13,32H,14H2,1H3,(H,30,31)
InChIKeyHFPQVNYOPFEAGL-UHFFFAOYSA-N
XLogP4.56
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)-1-(1-phenylindazol-5-yl)ethanol
CID 15980495
1-(2,5-dimethoxyphenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol
CID 15980497
2,2,2-trifluoro-1-(4-methoxyphenyl)-1-(1-phenylindazol-5-yl)ethanol
CID 15980493
1-(4-chlorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol
CID 15980364
ethyl 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxylate
CID 15980812
4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22707049
4-(2-amino-2-methylpropoxy)-3-methoxybenzoic acid
CID 117053424
1-(3,4-difluorophenyl)indazole-5-carboxylic acid;1-(3-fluorophenyl)indazole-5-carboxylic acid;1-(4-fluorophenyl)indazole-5-carboxylic acid;1-(2-methoxy-4-pyridinyl)indole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indazole-5-carboxylic acid
CID 157275312
2-(1-cyclohexa-1,5-dien-1-ylindazol-5-yl)-1,1,1-trifluoro-3-(2,4,6-trichlorophenoxy)propan-2-ol
CID 162582556
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propoxy]benzoic acid?
The IUPAC name of 3-methoxy-4-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propoxy]benzoic acid (CID 141157756) is 3-methoxy-4-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propoxy]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propoxy]benzoic acid?
The canonical SMILES for 3-methoxy-4-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propoxy]benzoic acid is COc1cc(C(=O)O)ccc1OCC(O)(c1ccc2c(cnn2-c2ccccc2)c1)C(F)(F)F.
What is the InChIKey of 3-methoxy-4-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propoxy]benzoic acid?
The InChIKey is HFPQVNYOPFEAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O5/c1-33-21-12-15(22(30)31)7-10-20(21)34-14-23(32,24(25,26)27)17-8-9-19-16(11-17)13-28-29(19)18-5-3-2-4-6-18/h2-13,32H,14H2,1H3,(H,30,31).
What are the key properties of 3-methoxy-4-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propoxy]benzoic acid?
3-methoxy-4-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propoxy]benzoic acid has a molecular weight of 472.42 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[3,3,3-trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propoxy]benzoic acid is sourced from PubChem (CID 141157756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).