bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis[2-(4-methoxyphenyl)ethynyl]benzene-1,4-dicarboxylate

C40H20F10O6 — CID 139043961

IUPACbis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis[2-(4-methoxyphenyl)ethynyl]benzene-1,4-dicarboxylate
SMILESCOc1ccc(C#Cc2cc(C(=O)OCc3c(F)c(F)c(F)c(F)c3F)c(C#Cc3ccc(OC)cc3)cc2C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C40H20F10O6/c1-53-23-11-5-19(6-12-23)3-9-21-15-26(40(52)56-18-28-31(43)35(47)38(50)36(48)32(28)44)22(10-4-20-7-13-24(54-2)14-8-20)16-25(21)39(51)55-17-27-29(41)33(45)37(49)34(46)30(27)42/h5-8,11-16H,17-18H2,1-2H3
InChIKeyQKBKIMMPLYKXBA-UHFFFAOYSA-N
MW786.57 g/mol
LogP8.61
Rot. Bonds8

About bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis[2-(4-methoxyphenyl)ethynyl]benzene-1,4-dicarboxylate

bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis[2-(4-methoxyphenyl)ethynyl]benzene-1,4-dicarboxylate (PubChem CID 139043961) has the molecular formula C40H20F10O6 and a molecular weight of 786.57 g/mol. Its IUPAC name is bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis[2-(4-methoxyphenyl)ethynyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis[2-(4-methoxyphenyl)ethynyl]benzene-1,4-dicarboxylate
PubChem CID139043961
Molecular FormulaC40H20F10O6
Molecular Weight786.57 g/mol
Exact Mass786.11
IUPAC Namebis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis[2-(4-methoxyphenyl)ethynyl]benzene-1,4-dicarboxylate
SMILESCOc1ccc(C#Cc2cc(C(=O)OCc3c(F)c(F)c(F)c(F)c3F)c(C#Cc3ccc(OC)cc3)cc2C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C40H20F10O6/c1-53-23-11-5-19(6-12-23)3-9-21-15-26(40(52)56-18-28-31(43)35(47)38(50)36(48)32(28)44)22(10-4-20-7-13-24(54-2)14-8-20)16-25(21)39(51)55-17-27-29(41)33(45)37(49)34(46)30(27)42/h5-8,11-16H,17-18H2,1-2H3
InChIKeyQKBKIMMPLYKXBA-UHFFFAOYSA-N
XLogP8.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.57
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(5,6-Dihydro-5,5-dimethyl-8-(4-methoxyphenyl)-2-naphthalenyl)ethynyl]benzoic Acid
CID 15870949
2-[4-[4-[[2-[(2-Methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
CID 67119028
(4'-{[2-(tert-Butoxycarbonyl)-4-(trifluoromethyl)benzyl]oxy}-1,1'-biphenyl-3-yl)acetic acid
CID 67119206
Palanthrene Cyanine B
CID 78162
Ethyl 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzoate
CID 6540219
4-(4-{[2,5-Bis(trifluoromethyl)benzyl]oxy}benzoyl)benzoic acid
CID 11576377
4-(4-Carboxyphenyl)-7-[(2,6-dimethylphenyl)methoxy]naphthalene-2-carboxylic acid
CID 42630690
Adapalene methyl ester
CID 10526466
(3-Oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2453078
(4-Phenylphenyl) 5-methyl-2-propan-2-ylbenzoate
CID 70695306
Methyl 3-(6-methoxynaphthalen-2-yl)-4-methylbenzoate
CID 118713063
3-[4-[[2-[(2-Methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]benzoic acid
CID 122187561

Frequently Asked Questions

What is the IUPAC name of bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis[2-(4-methoxyphenyl)ethynyl]benzene-1,4-dicarboxylate?
The IUPAC name of bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis[2-(4-methoxyphenyl)ethynyl]benzene-1,4-dicarboxylate (CID 139043961) is bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis[2-(4-methoxyphenyl)ethynyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis[2-(4-methoxyphenyl)ethynyl]benzene-1,4-dicarboxylate?
The canonical SMILES for bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis[2-(4-methoxyphenyl)ethynyl]benzene-1,4-dicarboxylate is COc1ccc(C#Cc2cc(C(=O)OCc3c(F)c(F)c(F)c(F)c3F)c(C#Cc3ccc(OC)cc3)cc2C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis[2-(4-methoxyphenyl)ethynyl]benzene-1,4-dicarboxylate?
The InChIKey is QKBKIMMPLYKXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20F10O6/c1-53-23-11-5-19(6-12-23)3-9-21-15-26(40(52)56-18-28-31(43)35(47)38(50)36(48)32(28)44)22(10-4-20-7-13-24(54-2)14-8-20)16-25(21)39(51)55-17-27-29(41)33(45)37(49)34(46)30(27)42/h5-8,11-16H,17-18H2,1-2H3.
What are the key properties of bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis[2-(4-methoxyphenyl)ethynyl]benzene-1,4-dicarboxylate?
bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis[2-(4-methoxyphenyl)ethynyl]benzene-1,4-dicarboxylate has a molecular weight of 786.57 g/mol, XLogP of 8.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis[2-(4-methoxyphenyl)ethynyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 139043961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).