4-[2-[4-[[4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid

C33H20F12O4 — CID 59898141

IUPAC4-[2-[4-[[4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(C(c2ccc(Cc3ccc(C(c4ccc(C(=O)O)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C33H20F12O4/c34-30(35,36)28(31(37,38)39,24-13-5-20(6-14-24)26(46)47)22-9-1-18(2-10-22)17-19-3-11-23(12-4-19)29(32(40,41)42,33(43,44)45)25-15-7-21(8-16-25)27(48)49/h1-16H,17H2,(H,46,47)(H,48,49)
InChIKeyCSCLAWFZUOWOIN-UHFFFAOYSA-N
MW708.50 g/mol
LogP9.50
Rot. Bonds8

About 4-[2-[4-[[4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid

4-[2-[4-[[4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid (PubChem CID 59898141) has the molecular formula C33H20F12O4 and a molecular weight of 708.50 g/mol. Its IUPAC name is 4-[2-[4-[[4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[[4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
PubChem CID59898141
Molecular FormulaC33H20F12O4
Molecular Weight708.50 g/mol
Exact Mass708.12
IUPAC Name4-[2-[4-[[4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(C(c2ccc(Cc3ccc(C(c4ccc(C(=O)O)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C33H20F12O4/c34-30(35,36)28(31(37,38)39,24-13-5-20(6-14-24)26(46)47)22-9-1-18(2-10-22)17-19-3-11-23(12-4-19)29(32(40,41)42,33(43,44)45)25-15-7-21(8-16-25)27(48)49/h1-16H,17H2,(H,46,47)(H,48,49)
InChIKeyCSCLAWFZUOWOIN-UHFFFAOYSA-N
XLogP9.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.50
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[2-[4-[[4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid with MolForge

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Related Compounds

(1,1'-Biphenyl)-4,4'-dicarboxylic acid
CID 13084
4'-(Trifluoromethyl)(1,1'-biphenyl)-2-carboxylic acid
CID 55251
3',5'-Difluorobiphenyl-4-carboxylic acid
CID 5288193
AC55649
CID 1714884
4-(4-Fluorophenyl)benzoic acid
CID 2782689
Bms453
CID 9875424
Bms493
CID 9909190
4-Pentyl-4'-biphenylcarboxylic Acid
CID 2063335
4-(4-Heptylphenyl)benzoic Acid
CID 3086355
4-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-anthracenyl)benzoic acid
CID 119342
Cd564
CID 2605
2',6'-Difluorobiphenyl-4-carboxylic acid
CID 5327159

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
The IUPAC name of 4-[2-[4-[[4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid (CID 59898141) is 4-[2-[4-[[4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[[4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
The canonical SMILES for 4-[2-[4-[[4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid is O=C(O)c1ccc(C(c2ccc(Cc3ccc(C(c4ccc(C(=O)O)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[2-[4-[[4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
The InChIKey is CSCLAWFZUOWOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20F12O4/c34-30(35,36)28(31(37,38)39,24-13-5-20(6-14-24)26(46)47)22-9-1-18(2-10-22)17-19-3-11-23(12-4-19)29(32(40,41)42,33(43,44)45)25-15-7-21(8-16-25)27(48)49/h1-16H,17H2,(H,46,47)(H,48,49).
What are the key properties of 4-[2-[4-[[4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
4-[2-[4-[[4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid has a molecular weight of 708.50 g/mol, XLogP of 9.50, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid is sourced from PubChem (CID 59898141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).