methyl 4-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]benzoate

C29H22Cl2F3NO2 — CID 71060181

IUPACmethyl 4-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2CNc2ccc(-c3ccc(Cl)cc3C)c(Cl)c2)cc1
InChIInChI=1S/C29H22Cl2F3NO2/c1-17-13-22(30)9-11-24(17)25-12-10-23(15-27(25)31)35-16-20-7-8-21(29(32,33)34)14-26(20)18-3-5-19(6-4-18)28(36)37-2/h3-15,35H,16H2,1-2H3
InChIKeyRSEIWTKCLZITFK-UHFFFAOYSA-N
MW544.40 g/mol
LogP9.05
Rot. Bonds6

About methyl 4-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]benzoate

methyl 4-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]benzoate (PubChem CID 71060181) has the molecular formula C29H22Cl2F3NO2 and a molecular weight of 544.40 g/mol. Its IUPAC name is methyl 4-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]benzoate
PubChem CID71060181
Molecular FormulaC29H22Cl2F3NO2
Molecular Weight544.40 g/mol
Exact Mass543.10
IUPAC Namemethyl 4-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2CNc2ccc(-c3ccc(Cl)cc3C)c(Cl)c2)cc1
InChIInChI=1S/C29H22Cl2F3NO2/c1-17-13-22(30)9-11-24(17)25-12-10-23(15-27(25)31)35-16-20-7-8-21(29(32,33)34)14-26(20)18-3-5-19(6-4-18)28(36)37-2/h3-15,35H,16H2,1-2H3
InChIKeyRSEIWTKCLZITFK-UHFFFAOYSA-N
XLogP9.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.40
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]benzoate with MolForge

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Related Compounds

3-[[4-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-3-methylbenzoyl]amino]propanoic acid
CID 71472344
5-[5-[2-[[3-chloro-4-(2-chloro-4-fluorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
CID 158628448
3-[[5-[2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 86766096
3-[[5-[5-chloro-2-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060094
methyl 4-(4-chlorophenyl)-3-methylbenzoate
CID 58610225
5-[5-[2-[[3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
CID 153004619
3-chloro-4-methylaniline;methyl 4-[(3-chloro-4-methylanilino)methyl]-3-fluorobenzoate
CID 159494667
3-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid
CID 71060230
3-[[5-[2-[[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 89235910
methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate
CID 43715392
methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43217500
methyl 4-[4-(4-chlorobutanoylamino)-2-methylphenyl]benzoate
CID 18694219

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 4-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]benzoate (CID 71060181) is methyl 4-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]benzoate is COC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2CNc2ccc(-c3ccc(Cl)cc3C)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]benzoate?
The InChIKey is RSEIWTKCLZITFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2F3NO2/c1-17-13-22(30)9-11-24(17)25-12-10-23(15-27(25)31)35-16-20-7-8-21(29(32,33)34)14-26(20)18-3-5-19(6-4-18)28(36)37-2/h3-15,35H,16H2,1-2H3.
What are the key properties of methyl 4-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]benzoate?
methyl 4-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]benzoate has a molecular weight of 544.40 g/mol, XLogP of 9.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[3-chloro-4-(4-chloro-2-methylphenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 71060181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).