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-methylbenzoic acid

C43H24F12N2O9 — CID 59469339

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-methylbenzoic acid
SMILESCc1ccc(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
InChIInChI=1S/C43H24F12N2O9/c1-19-2-13-26(34(60)61)29(16-19)32(58)56-24-9-3-20(4-10-24)38(40(44,45)46,41(47,48)49)21-5-11-25(12-6-21)57-33(59)30-17-22(7-14-27(30)35(62)63)39(42(50,51)52,43(53,54)55)23-8-15-28-31(18-23)37(65)66-36(28)64/h2-18H,1H3,(H,56,58)(H,57,59)(H,60,61)(H,62,63)
InChIKeyBVLAMOXCIYOJFP-UHFFFAOYSA-N
MW940.65 g/mol
LogP10.03
Rot. Bonds10

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-methylbenzoic 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-methylbenzoic acid (PubChem CID 59469339) has the molecular formula C43H24F12N2O9 and a molecular weight of 940.65 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-methylbenzoic 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-methylbenzoic acid
PubChem CID59469339
Molecular FormulaC43H24F12N2O9
Molecular Weight940.65 g/mol
Exact Mass940.13
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-methylbenzoic acid
SMILESCc1ccc(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
InChIInChI=1S/C43H24F12N2O9/c1-19-2-13-26(34(60)61)29(16-19)32(58)56-24-9-3-20(4-10-24)38(40(44,45)46,41(47,48)49)21-5-11-25(12-6-21)57-33(59)30-17-22(7-14-27(30)35(62)63)39(42(50,51)52,43(53,54)55)23-8-15-28-31(18-23)37(65)66-36(28)64/h2-18H,1H3,(H,56,58)(H,57,59)(H,60,61)(H,62,63)
InChIKeyBVLAMOXCIYOJFP-UHFFFAOYSA-N
XLogP10.03
TPSA176.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.65
LogP ≤ 510.03
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-methylbenzoic 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-methylbenzoic 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-methylbenzoic acid (CID 59469339) 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-methylbenzoic 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-methylbenzoic 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-methylbenzoic acid is Cc1ccc(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.
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-methylbenzoic acid?
The InChIKey is BVLAMOXCIYOJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24F12N2O9/c1-19-2-13-26(34(60)61)29(16-19)32(58)56-24-9-3-20(4-10-24)38(40(44,45)46,41(47,48)49)21-5-11-25(12-6-21)57-33(59)30-17-22(7-14-27(30)35(62)63)39(42(50,51)52,43(53,54)55)23-8-15-28-31(18-23)37(65)66-36(28)64/h2-18H,1H3,(H,56,58)(H,57,59)(H,60,61)(H,62,63).
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-methylbenzoic 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-methylbenzoic acid has a molecular weight of 940.65 g/mol, XLogP of 10.03, 10 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-methylbenzoic acid is sourced from PubChem (CID 59469339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).