[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]methylphosphonic acid

C29H24F3N2O4P — CID 67020885

IUPAC[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]methylphosphonic acid
SMILESO=P(O)(O)Cc1ccc(COc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C29H24F3N2O4P/c30-29(31,32)26-8-4-7-25-27(26)33-34(17-20-5-2-1-3-6-20)28(25)23-13-15-24(16-14-23)38-18-21-9-11-22(12-10-21)19-39(35,36)37/h1-16H,17-19H2,(H2,35,36,37)
InChIKeyRFMOEJGJUXOARW-UHFFFAOYSA-N
MW552.49 g/mol
LogP7.03
Rot. Bonds8

About [4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]methylphosphonic acid

[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]methylphosphonic acid (PubChem CID 67020885) has the molecular formula C29H24F3N2O4P and a molecular weight of 552.49 g/mol. Its IUPAC name is [4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]methylphosphonic acid
PubChem CID67020885
Molecular FormulaC29H24F3N2O4P
Molecular Weight552.49 g/mol
Exact Mass552.14
IUPAC Name[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]methylphosphonic acid
SMILESO=P(O)(O)Cc1ccc(COc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C29H24F3N2O4P/c30-29(31,32)26-8-4-7-25-27(26)33-34(17-20-5-2-1-3-6-20)28(25)23-13-15-24(16-14-23)38-18-21-9-11-22(12-10-21)19-39(35,36)37/h1-16H,17-19H2,(H2,35,36,37)
InChIKeyRFMOEJGJUXOARW-UHFFFAOYSA-N
XLogP7.03
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.49
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dibromobenzoic acid
CID 67021443
2-[(4-methylphenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole
CID 67021408
2-benzyl-3-[3-(naphthalen-2-ylmethoxy)phenyl]-7-(trifluoromethyl)indazole
CID 67021220
2-[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]acetic acid
CID 11547844
2-benzyl-3-[4-[(3-methoxyphenyl)methyl]phenyl]-7-(trifluoromethyl)indazole
CID 151243420
[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]methyl]phenyl]methyl acetate
CID 150855777
2-benzyl-3-naphthalen-2-yl-7-(trifluoromethyl)indazole
CID 68816801
2-[3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]phenyl]propan-2-ol
CID 67021544
2-benzyl-3-[3-(naphthalen-1-ylmethoxy)phenyl]-7-(trifluoromethyl)indazole
CID 67021402
2-benzyl-3-[4-(2,4-dichlorophenoxy)phenyl]-7-(trifluoromethyl)indazole
CID 67021356
2-benzyl-3-(3,4-difluorophenyl)-7-(trifluoromethyl)indazole
CID 67021206
N-benzyl-4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]-N-methylaniline
CID 11670023

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]methylphosphonic acid?
The IUPAC name of [4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]methylphosphonic acid (CID 67020885) is [4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]methylphosphonic acid is O=P(O)(O)Cc1ccc(COc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)cc1.
What is the InChIKey of [4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]methylphosphonic acid?
The InChIKey is RFMOEJGJUXOARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N2O4P/c30-29(31,32)26-8-4-7-25-27(26)33-34(17-20-5-2-1-3-6-20)28(25)23-13-15-24(16-14-23)38-18-21-9-11-22(12-10-21)19-39(35,36)37/h1-16H,17-19H2,(H2,35,36,37).
What are the key properties of [4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]methylphosphonic acid?
[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]methylphosphonic acid has a molecular weight of 552.49 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]methylphosphonic acid is sourced from PubChem (CID 67020885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).