methyl 2-[3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]phenyl]-5-(trifluoromethyl)benzoate

C24H16F6O4 — CID 134952969

IUPACmethyl 2-[3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]phenyl]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1-c1cccc(-c2ccc(C(F)(F)F)cc2C(=O)OC)c1
InChIInChI=1S/C24H16F6O4/c1-33-21(31)19-11-15(23(25,26)27)6-8-17(19)13-4-3-5-14(10-13)18-9-7-16(24(28,29)30)12-20(18)22(32)34-2/h3-12H,1-2H3
InChIKeyIQRUAVRLJKBDJW-UHFFFAOYSA-N
MW482.38 g/mol
LogP6.63
Rot. Bonds4

About methyl 2-[3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]phenyl]-5-(trifluoromethyl)benzoate

methyl 2-[3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]phenyl]-5-(trifluoromethyl)benzoate (PubChem CID 134952969) has the molecular formula C24H16F6O4 and a molecular weight of 482.38 g/mol. Its IUPAC name is methyl 2-[3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]phenyl]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]phenyl]-5-(trifluoromethyl)benzoate
PubChem CID134952969
Molecular FormulaC24H16F6O4
Molecular Weight482.38 g/mol
Exact Mass482.10
IUPAC Namemethyl 2-[3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]phenyl]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1-c1cccc(-c2ccc(C(F)(F)F)cc2C(=O)OC)c1
InChIInChI=1S/C24H16F6O4/c1-33-21(31)19-11-15(23(25,26)27)6-8-17(19)13-4-3-5-14(10-13)18-9-7-16(24(28,29)30)12-20(18)22(32)34-2/h3-12H,1-2H3
InChIKeyIQRUAVRLJKBDJW-UHFFFAOYSA-N
XLogP6.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.38
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dimethyl 4,4'-biphenyldicarboxylate
CID 13099
Dimethyl-2,6-naphthalenedicarboxylate
CID 61225
Dibenzyl phthalate
CID 220773
Methyl 2-naphthoate
CID 137605
Ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoate
CID 6437076
Methyl 4-biphenylcarboxylate
CID 69757
Ethyl 2-naphthoate
CID 76363
Naphthalenecarboxylic acid, methyl ester
CID 120056
Diethyl 4,4'-biphenyldicarboxylate
CID 261553
Naphthalene-1,4,5,8-tetracarboxylic acid tetramethyl ester
CID 520552
1,4-Benzenedicarboxylic acid, 2-methyl-, 1,4-dimethyl ester
CID 84245
Methyl 2-(naphthalen-2-yl)benzoate
CID 44332186

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]phenyl]-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-[3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]phenyl]-5-(trifluoromethyl)benzoate (CID 134952969) is methyl 2-[3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]phenyl]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-[3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]phenyl]-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-[3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]phenyl]-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)ccc1-c1cccc(-c2ccc(C(F)(F)F)cc2C(=O)OC)c1.
What is the InChIKey of methyl 2-[3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]phenyl]-5-(trifluoromethyl)benzoate?
The InChIKey is IQRUAVRLJKBDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6O4/c1-33-21(31)19-11-15(23(25,26)27)6-8-17(19)13-4-3-5-14(10-13)18-9-7-16(24(28,29)30)12-20(18)22(32)34-2/h3-12H,1-2H3.
What are the key properties of methyl 2-[3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]phenyl]-5-(trifluoromethyl)benzoate?
methyl 2-[3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]phenyl]-5-(trifluoromethyl)benzoate has a molecular weight of 482.38 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]phenyl]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 134952969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).