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

C41H41F3O8 — CID 58500793

IUPAC2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[2-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1-trifluoropropan-2-yl]benzoic acid
SMILESCC(C)(C)c1ccc(COC(=O)c2ccc(C(C)(c3ccc(C(=O)O)c(C(=O)OCc4ccc(C(C)(C)C)cc4)c3)C(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C41H41F3O8/c1-38(2,3)26-12-8-24(9-13-26)22-51-36(49)31-19-17-28(20-32(31)35(47)48)40(7,41(42,43)44)29-16-18-30(34(45)46)33(21-29)37(50)52-23-25-10-14-27(15-11-25)39(4,5)6/h8-21H,22-23H2,1-7H3,(H,45,46)(H,47,48)
InChIKeyFZRGXJGGLHPNJC-UHFFFAOYSA-N
MW718.76 g/mol
LogP9.26
Rot. Bonds10

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

2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[2-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1-trifluoropropan-2-yl]benzoic acid (PubChem CID 58500793) has the molecular formula C41H41F3O8 and a molecular weight of 718.76 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[2-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1-trifluoropropan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[2-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1-trifluoropropan-2-yl]benzoic acid
PubChem CID58500793
Molecular FormulaC41H41F3O8
Molecular Weight718.76 g/mol
Exact Mass718.28
IUPAC Name2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[2-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1-trifluoropropan-2-yl]benzoic acid
SMILESCC(C)(C)c1ccc(COC(=O)c2ccc(C(C)(c3ccc(C(=O)O)c(C(=O)OCc4ccc(C(C)(C)C)cc4)c3)C(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C41H41F3O8/c1-38(2,3)26-12-8-24(9-13-26)22-51-36(49)31-19-17-28(20-32(31)35(47)48)40(7,41(42,43)44)29-16-18-30(34(45)46)33(21-29)37(50)52-23-25-10-14-27(15-11-25)39(4,5)6/h8-21H,22-23H2,1-7H3,(H,45,46)(H,47,48)
InChIKeyFZRGXJGGLHPNJC-UHFFFAOYSA-N
XLogP9.26
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.76
LogP ≤ 59.26
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-trifluoropropan-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-trifluoropropan-2-yl]benzoic acid (CID 58500793) is 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[2-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1-trifluoropropan-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-trifluoropropan-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-trifluoropropan-2-yl]benzoic acid is CC(C)(C)c1ccc(COC(=O)c2ccc(C(C)(c3ccc(C(=O)O)c(C(=O)OCc4ccc(C(C)(C)C)cc4)c3)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-trifluoropropan-2-yl]benzoic acid?
The InChIKey is FZRGXJGGLHPNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F3O8/c1-38(2,3)26-12-8-24(9-13-26)22-51-36(49)31-19-17-28(20-32(31)35(47)48)40(7,41(42,43)44)29-16-18-30(34(45)46)33(21-29)37(50)52-23-25-10-14-27(15-11-25)39(4,5)6/h8-21H,22-23H2,1-7H3,(H,45,46)(H,47,48).
What are the key properties of 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[2-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1-trifluoropropan-2-yl]benzoic acid?
2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[2-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1-trifluoropropan-2-yl]benzoic acid has a molecular weight of 718.76 g/mol, XLogP of 9.26, 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-trifluoropropan-2-yl]benzoic acid is sourced from PubChem (CID 58500793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).