2-[[4-[2-[4-[[2-carboxy-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzoic acid

C46H24F18N2O9 — CID 59469336

IUPAC2-[[4-[2-[4-[[2-carboxy-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzoic acid
SMILESCC(c1ccc(C(=O)O)c(C(=O)Nc2ccc(C(c3ccc(NC(=O)c4cc(C(c5ccc6c(c5)C(=O)OC6=O)(C(F)(F)F)C(F)(F)F)ccc4C(=O)O)cc3)(C(F)(F)F)C(F)(F)F)cc2)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C46H24F18N2O9/c1-38(41(47,48)49,42(50,51)52)21-6-13-26(34(69)70)29(16-21)32(67)65-24-9-2-19(3-10-24)39(43(53,54)55,44(56,57)58)20-4-11-25(12-5-20)66-33(68)30-17-22(7-14-27(30)35(71)72)40(45(59,60)61,46(62,63)64)23-8-15-28-31(18-23)37(74)75-36(28)73/h2-18H,1H3,(H,65,67)(H,66,68)(H,69,70)(H,71,72)
InChIKeyXBEAKKJABMRSQY-UHFFFAOYSA-N
MW1090.67 g/mol
LogP12.10
Rot. Bonds11

About 2-[[4-[2-[4-[[2-carboxy-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzoic acid

2-[[4-[2-[4-[[2-carboxy-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzoic acid (PubChem CID 59469336) has the molecular formula C46H24F18N2O9 and a molecular weight of 1090.67 g/mol. Its IUPAC name is 2-[[4-[2-[4-[[2-carboxy-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-[4-[[2-carboxy-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzoic acid
PubChem CID59469336
Molecular FormulaC46H24F18N2O9
Molecular Weight1090.67 g/mol
Exact Mass1090.12
IUPAC Name2-[[4-[2-[4-[[2-carboxy-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzoic acid
SMILESCC(c1ccc(C(=O)O)c(C(=O)Nc2ccc(C(c3ccc(NC(=O)c4cc(C(c5ccc6c(c5)C(=O)OC6=O)(C(F)(F)F)C(F)(F)F)ccc4C(=O)O)cc3)(C(F)(F)F)C(F)(F)F)cc2)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C46H24F18N2O9/c1-38(41(47,48)49,42(50,51)52)21-6-13-26(34(69)70)29(16-21)32(67)65-24-9-2-19(3-10-24)39(43(53,54)55,44(56,57)58)20-4-11-25(12-5-20)66-33(68)30-17-22(7-14-27(30)35(71)72)40(45(59,60)61,46(62,63)64)23-8-15-28-31(18-23)37(74)75-36(28)73/h2-18H,1H3,(H,65,67)(H,66,68)(H,69,70)(H,71,72)
InChIKeyXBEAKKJABMRSQY-UHFFFAOYSA-N
XLogP12.10
TPSA176.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001090.67
LogP ≤ 512.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[[4-[2-[4-[[2-carboxy-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-[[2-carboxy-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzoic acid?
The IUPAC name of 2-[[4-[2-[4-[[2-carboxy-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzoic acid (CID 59469336) is 2-[[4-[2-[4-[[2-carboxy-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzoic acid.
What is the SMILES notation for 2-[[4-[2-[4-[[2-carboxy-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzoic acid?
The canonical SMILES for 2-[[4-[2-[4-[[2-carboxy-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzoic acid is CC(c1ccc(C(=O)O)c(C(=O)Nc2ccc(C(c3ccc(NC(=O)c4cc(C(c5ccc6c(c5)C(=O)OC6=O)(C(F)(F)F)C(F)(F)F)ccc4C(=O)O)cc3)(C(F)(F)F)C(F)(F)F)cc2)c1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[[4-[2-[4-[[2-carboxy-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzoic acid?
The InChIKey is XBEAKKJABMRSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24F18N2O9/c1-38(41(47,48)49,42(50,51)52)21-6-13-26(34(69)70)29(16-21)32(67)65-24-9-2-19(3-10-24)39(43(53,54)55,44(56,57)58)20-4-11-25(12-5-20)66-33(68)30-17-22(7-14-27(30)35(71)72)40(45(59,60)61,46(62,63)64)23-8-15-28-31(18-23)37(74)75-36(28)73/h2-18H,1H3,(H,65,67)(H,66,68)(H,69,70)(H,71,72).
What are the key properties of 2-[[4-[2-[4-[[2-carboxy-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzoic acid?
2-[[4-[2-[4-[[2-carboxy-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzoic acid has a molecular weight of 1090.67 g/mol, XLogP of 12.10, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-[[2-carboxy-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzoic acid is sourced from PubChem (CID 59469336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).