methyl 3-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate

C30H21ClF4N2O3 — CID 67021354

IUPACmethyl 3-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccc(Cl)cc3F)c2)c1
InChIInChI=1S/C30H21ClF4N2O3/c1-39-29(38)20-7-2-5-18(13-20)17-40-23-8-3-6-19(14-23)28-24-9-4-10-25(30(33,34)35)27(24)36-37(28)16-21-11-12-22(31)15-26(21)32/h2-15H,16-17H2,1H3
InChIKeyLDSYARQESUSNHS-UHFFFAOYSA-N
MW568.95 g/mol
LogP7.93
Rot. Bonds7

About methyl 3-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate

methyl 3-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate (PubChem CID 67021354) has the molecular formula C30H21ClF4N2O3 and a molecular weight of 568.95 g/mol. Its IUPAC name is methyl 3-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate
PubChem CID67021354
Molecular FormulaC30H21ClF4N2O3
Molecular Weight568.95 g/mol
Exact Mass568.12
IUPAC Namemethyl 3-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccc(Cl)cc3F)c2)c1
InChIInChI=1S/C30H21ClF4N2O3/c1-39-29(38)20-7-2-5-18(13-20)17-40-23-8-3-6-19(14-23)28-24-9-4-10-25(30(33,34)35)27(24)36-37(28)16-21-11-12-22(31)15-26(21)32/h2-15H,16-17H2,1H3
InChIKeyLDSYARQESUSNHS-UHFFFAOYSA-N
XLogP7.93
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.95
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 3-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate (CID 67021354) is methyl 3-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate is COC(=O)c1cccc(COc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccc(Cl)cc3F)c2)c1.
What is the InChIKey of methyl 3-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate?
The InChIKey is LDSYARQESUSNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF4N2O3/c1-39-29(38)20-7-2-5-18(13-20)17-40-23-8-3-6-19(14-23)28-24-9-4-10-25(30(33,34)35)27(24)36-37(28)16-21-11-12-22(31)15-26(21)32/h2-15H,16-17H2,1H3.
What are the key properties of methyl 3-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate?
methyl 3-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate has a molecular weight of 568.95 g/mol, XLogP of 7.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate is sourced from PubChem (CID 67021354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).