diethyl 4-[4,5-bis(ethoxycarbonyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]-5-[4-(3,4,5-trifluorophenyl)phenyl]benzene-1,2-dicarboxylate

C48H36F6O8 — CID 139195707

IUPACdiethyl 4-[4,5-bis(ethoxycarbonyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]-5-[4-(3,4,5-trifluorophenyl)phenyl]benzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc(-c3cc(F)c(F)c(F)c3)cc2)c(-c2cc(C(=O)OCC)c(C(=O)OCC)cc2-c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1C(=O)OCC
InChIInChI=1S/C48H36F6O8/c1-5-59-45(55)35-21-31(27-13-9-25(10-14-27)29-17-39(49)43(53)40(50)18-29)33(23-37(35)47(57)61-7-3)34-24-38(48(58)62-8-4)36(46(56)60-6-2)22-32(34)28-15-11-26(12-16-28)30-19-41(51)44(54)42(52)20-30/h9-24H,5-8H2,1-4H3
InChIKeyPNMKMXXXDSLMID-UHFFFAOYSA-N
MW854.80 g/mol
LogP11.56
Rot. Bonds13

About diethyl 4-[4,5-bis(ethoxycarbonyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]-5-[4-(3,4,5-trifluorophenyl)phenyl]benzene-1,2-dicarboxylate

diethyl 4-[4,5-bis(ethoxycarbonyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]-5-[4-(3,4,5-trifluorophenyl)phenyl]benzene-1,2-dicarboxylate (PubChem CID 139195707) has the molecular formula C48H36F6O8 and a molecular weight of 854.80 g/mol. Its IUPAC name is diethyl 4-[4,5-bis(ethoxycarbonyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]-5-[4-(3,4,5-trifluorophenyl)phenyl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[4,5-bis(ethoxycarbonyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]-5-[4-(3,4,5-trifluorophenyl)phenyl]benzene-1,2-dicarboxylate
PubChem CID139195707
Molecular FormulaC48H36F6O8
Molecular Weight854.80 g/mol
Exact Mass854.23
IUPAC Namediethyl 4-[4,5-bis(ethoxycarbonyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]-5-[4-(3,4,5-trifluorophenyl)phenyl]benzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc(-c3cc(F)c(F)c(F)c3)cc2)c(-c2cc(C(=O)OCC)c(C(=O)OCC)cc2-c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1C(=O)OCC
InChIInChI=1S/C48H36F6O8/c1-5-59-45(55)35-21-31(27-13-9-25(10-14-27)29-17-39(49)43(53)40(50)18-29)33(23-37(35)47(57)61-7-3)34-24-38(48(58)62-8-4)36(46(56)60-6-2)22-32(34)28-15-11-26(12-16-28)30-19-41(51)44(54)42(52)20-30/h9-24H,5-8H2,1-4H3
InChIKeyPNMKMXXXDSLMID-UHFFFAOYSA-N
XLogP11.56
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.80
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze diethyl 4-[4,5-bis(ethoxycarbonyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]-5-[4-(3,4,5-trifluorophenyl)phenyl]benzene-1,2-dicarboxylate with MolForge

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Related Compounds

Tetraphenylphthalic anhydride
CID 78478
1,2-Benzenedicarboxylic acid, 1,2-bis[[tetradecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl]methyl] ester
CID 118320
Diisobutyl 3,9-perylenedicarboxylate
CID 75973
(1R)-(+)-1-Phenyl-1,2-ethandiyl-bis(4-(trans-4-pentylcyclohe xyl)-benzoat)
CID 57719999
1,2-Benzenedicarboxylic acid, 4,4'-(2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)bis-, 1,1',2,2'-tetraethyl ester
CID 105801
Phthalic acid tetrahydroabietyl alcohol diester
CID 118984403
[5-(Benzoyloxymethyl)phenanthren-4-yl]methyl benzoate
CID 349015
1-O-[2-[(1R,3R,4S)-4-ethenyl-3,4-dimethylcyclohexyl]prop-2-enyl] 2-O-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,2-dicarboxylate
CID 137658043
Ethyl 2,4,6-triphenylbenzoate
CID 3541567
9-Anthracenylmethyl 2,4,6-trimethylbenzoate
CID 4402040
Mercury, (mu-((oxydi-2,1-ethanediyl 1,2-benzenedicarboxylato-kappaO2)(2-)))diphenyldi-
CID 138394745
Diethyl Naphthalene-2,3-dicarboxylate
CID 4056053

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[4,5-bis(ethoxycarbonyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]-5-[4-(3,4,5-trifluorophenyl)phenyl]benzene-1,2-dicarboxylate?
The IUPAC name of diethyl 4-[4,5-bis(ethoxycarbonyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]-5-[4-(3,4,5-trifluorophenyl)phenyl]benzene-1,2-dicarboxylate (CID 139195707) is diethyl 4-[4,5-bis(ethoxycarbonyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]-5-[4-(3,4,5-trifluorophenyl)phenyl]benzene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4-[4,5-bis(ethoxycarbonyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]-5-[4-(3,4,5-trifluorophenyl)phenyl]benzene-1,2-dicarboxylate?
The canonical SMILES for diethyl 4-[4,5-bis(ethoxycarbonyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]-5-[4-(3,4,5-trifluorophenyl)phenyl]benzene-1,2-dicarboxylate is CCOC(=O)c1cc(-c2ccc(-c3cc(F)c(F)c(F)c3)cc2)c(-c2cc(C(=O)OCC)c(C(=O)OCC)cc2-c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1C(=O)OCC.
What is the InChIKey of diethyl 4-[4,5-bis(ethoxycarbonyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]-5-[4-(3,4,5-trifluorophenyl)phenyl]benzene-1,2-dicarboxylate?
The InChIKey is PNMKMXXXDSLMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36F6O8/c1-5-59-45(55)35-21-31(27-13-9-25(10-14-27)29-17-39(49)43(53)40(50)18-29)33(23-37(35)47(57)61-7-3)34-24-38(48(58)62-8-4)36(46(56)60-6-2)22-32(34)28-15-11-26(12-16-28)30-19-41(51)44(54)42(52)20-30/h9-24H,5-8H2,1-4H3.
What are the key properties of diethyl 4-[4,5-bis(ethoxycarbonyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]-5-[4-(3,4,5-trifluorophenyl)phenyl]benzene-1,2-dicarboxylate?
diethyl 4-[4,5-bis(ethoxycarbonyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]-5-[4-(3,4,5-trifluorophenyl)phenyl]benzene-1,2-dicarboxylate has a molecular weight of 854.80 g/mol, XLogP of 11.56, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[4,5-bis(ethoxycarbonyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]-5-[4-(3,4,5-trifluorophenyl)phenyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 139195707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).