methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate

C33H21F9O6 — CID 177490253

IUPACmethyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C(F)(F)F)c(-c3ccc(C(=O)OC)cc3)c(C(F)(F)F)c(-c3ccc(C(=O)OC)cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C33H21F9O6/c1-46-28(43)19-10-4-16(5-11-19)22-25(31(34,35)36)23(17-6-12-20(13-7-17)29(44)47-2)27(33(40,41)42)24(26(22)32(37,38)39)18-8-14-21(15-9-18)30(45)48-3/h4-15H,1-3H3
InChIKeyJSEMVXDSIKUOPR-UHFFFAOYSA-N
MW684.51 g/mol
LogP9.10
Rot. Bonds6

About methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate

methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate (PubChem CID 177490253) has the molecular formula C33H21F9O6 and a molecular weight of 684.51 g/mol. Its IUPAC name is methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate
PubChem CID177490253
Molecular FormulaC33H21F9O6
Molecular Weight684.51 g/mol
Exact Mass684.12
IUPAC Namemethyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C(F)(F)F)c(-c3ccc(C(=O)OC)cc3)c(C(F)(F)F)c(-c3ccc(C(=O)OC)cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C33H21F9O6/c1-46-28(43)19-10-4-16(5-11-19)22-25(31(34,35)36)23(17-6-12-20(13-7-17)29(44)47-2)27(33(40,41)42)24(26(22)32(37,38)39)18-8-14-21(15-9-18)30(45)48-3/h4-15H,1-3H3
InChIKeyJSEMVXDSIKUOPR-UHFFFAOYSA-N
XLogP9.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.51
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate with MolForge

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Related Compounds

iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135427018
methyl 4-iodobenzoate;methyl 4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate
CID 160898389
dimethyl 2,5-bis(4-methoxycarbonylphenyl)pyrimidine-4,6-dicarboxylate
CID 122204693
methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate
CID 75488137
methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate
CID 132514950
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate (CID 177490253) is methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate is COC(=O)c1ccc(-c2c(C(F)(F)F)c(-c3ccc(C(=O)OC)cc3)c(C(F)(F)F)c(-c3ccc(C(=O)OC)cc3)c2C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate?
The InChIKey is JSEMVXDSIKUOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21F9O6/c1-46-28(43)19-10-4-16(5-11-19)22-25(31(34,35)36)23(17-6-12-20(13-7-17)29(44)47-2)27(33(40,41)42)24(26(22)32(37,38)39)18-8-14-21(15-9-18)30(45)48-3/h4-15H,1-3H3.
What are the key properties of methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate?
methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate has a molecular weight of 684.51 g/mol, XLogP of 9.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 177490253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).