2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[2-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid

C41H38F6O8 — CID 59222494

IUPAC2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[2-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
SMILESCC(C)(C)c1ccc(COC(=O)c2ccc(C(c3ccc(C(=O)O)c(C(=O)OCc4ccc(C(C)(C)C)cc4)c3)(C(F)(F)F)C(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C41H38F6O8/c1-37(2,3)25-11-7-23(8-12-25)21-54-35(52)30-18-16-27(19-31(30)34(50)51)39(40(42,43)44,41(45,46)47)28-15-17-29(33(48)49)32(20-28)36(53)55-22-24-9-13-26(14-10-24)38(4,5)6/h7-20H,21-22H2,1-6H3,(H,48,49)(H,50,51)
InChIKeyGVAXQPYNJITSIU-UHFFFAOYSA-N
MW772.74 g/mol
LogP9.80
Rot. Bonds10

About 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[2-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid

2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[2-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid (PubChem CID 59222494) has the molecular formula C41H38F6O8 and a molecular weight of 772.74 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[2-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[2-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
PubChem CID59222494
Molecular FormulaC41H38F6O8
Molecular Weight772.74 g/mol
Exact Mass772.25
IUPAC Name2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[2-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
SMILESCC(C)(C)c1ccc(COC(=O)c2ccc(C(c3ccc(C(=O)O)c(C(=O)OCc4ccc(C(C)(C)C)cc4)c3)(C(F)(F)F)C(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C41H38F6O8/c1-37(2,3)25-11-7-23(8-12-25)21-54-35(52)30-18-16-27(19-31(30)34(50)51)39(40(42,43)44,41(45,46)47)28-15-17-29(33(48)49)32(20-28)36(53)55-22-24-9-13-26(14-10-24)38(4,5)6/h7-20H,21-22H2,1-6H3,(H,48,49)(H,50,51)
InChIKeyGVAXQPYNJITSIU-UHFFFAOYSA-N
XLogP9.80
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.74
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[2-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
The IUPAC name of 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[2-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid (CID 59222494) is 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[2-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[2-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
The canonical SMILES for 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[2-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid is CC(C)(C)c1ccc(COC(=O)c2ccc(C(c3ccc(C(=O)O)c(C(=O)OCc4ccc(C(C)(C)C)cc4)c3)(C(F)(F)F)C(F)(F)F)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[2-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
The InChIKey is GVAXQPYNJITSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F6O8/c1-37(2,3)25-11-7-23(8-12-25)21-54-35(52)30-18-16-27(19-31(30)34(50)51)39(40(42,43)44,41(45,46)47)28-15-17-29(33(48)49)32(20-28)36(53)55-22-24-9-13-26(14-10-24)38(4,5)6/h7-20H,21-22H2,1-6H3,(H,48,49)(H,50,51).
What are the key properties of 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[2-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[2-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid has a molecular weight of 772.74 g/mol, XLogP of 9.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[2-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid is sourced from PubChem (CID 59222494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).