4-chloro-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

C25H15Cl3F6N2O2 — CID 170759552

IUPAC4-chloro-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCn1nc(C(F)(F)F)cc1-c1cc(Cl)c(COc2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C25H15Cl3F6N2O2/c1-36-20(10-21(35-36)25(32,33)34)15-9-19(28)16(11-38-14-5-3-13(26)4-6-14)22(23(15)37)12-2-7-18(27)17(8-12)24(29,30)31/h2-10,37H,11H2,1H3
InChIKeyNCVMMLVWTYRGGT-UHFFFAOYSA-N
MW595.75 g/mol
LogP9.04
Rot. Bonds5

About 4-chloro-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

4-chloro-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (PubChem CID 170759552) has the molecular formula C25H15Cl3F6N2O2 and a molecular weight of 595.75 g/mol. Its IUPAC name is 4-chloro-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

Molecular Properties

Compound Name4-chloro-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
PubChem CID170759552
Molecular FormulaC25H15Cl3F6N2O2
Molecular Weight595.75 g/mol
Exact Mass594.01
IUPAC Name4-chloro-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCn1nc(C(F)(F)F)cc1-c1cc(Cl)c(COc2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C25H15Cl3F6N2O2/c1-36-20(10-21(35-36)25(32,33)34)15-9-19(28)16(11-38-14-5-3-13(26)4-6-14)22(23(15)37)12-2-7-18(27)17(8-12)24(29,30)31/h2-10,37H,11H2,1H3
InChIKeyNCVMMLVWTYRGGT-UHFFFAOYSA-N
XLogP9.04
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.75
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The IUPAC name of 4-chloro-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (CID 170759552) is 4-chloro-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.
What is the SMILES notation for 4-chloro-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The canonical SMILES for 4-chloro-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is Cn1nc(C(F)(F)F)cc1-c1cc(Cl)c(COc2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-chloro-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The InChIKey is NCVMMLVWTYRGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl3F6N2O2/c1-36-20(10-21(35-36)25(32,33)34)15-9-19(28)16(11-38-14-5-3-13(26)4-6-14)22(23(15)37)12-2-7-18(27)17(8-12)24(29,30)31/h2-10,37H,11H2,1H3.
What are the key properties of 4-chloro-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
4-chloro-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol has a molecular weight of 595.75 g/mol, XLogP of 9.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 170759552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).