4-[2-[4-carboxy-3-[[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid

C36H30F6N2O8 — CID 58498419

IUPAC4-[2-[4-carboxy-3-[[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1cc(C(C)(c2ccc(C(=O)O)c(C(=O)Nc3cc(C(C)(c4ccc(O)c(C)c4)C(F)(F)F)ccc3O)c2)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C36H30F6N2O8/c1-17-13-18(7-11-27(17)45)33(2,35(37,38)39)21-8-12-28(46)26(16-21)44-30(48)25-15-20(6-10-23(25)32(51)52)34(3,36(40,41)42)19-5-9-22(31(49)50)24(14-19)29(47)43-4/h5-16,45-46H,1-4H3,(H,43,47)(H,44,48)(H,49,50)(H,51,52)
InChIKeyGYRGCJMROBQVPU-UHFFFAOYSA-N
MW732.63 g/mol
LogP7.15
Rot. Bonds9

About 4-[2-[4-carboxy-3-[[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid

4-[2-[4-carboxy-3-[[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid (PubChem CID 58498419) has the molecular formula C36H30F6N2O8 and a molecular weight of 732.63 g/mol. Its IUPAC name is 4-[2-[4-carboxy-3-[[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-[2-[4-carboxy-3-[[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
PubChem CID58498419
Molecular FormulaC36H30F6N2O8
Molecular Weight732.63 g/mol
Exact Mass732.19
IUPAC Name4-[2-[4-carboxy-3-[[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1cc(C(C)(c2ccc(C(=O)O)c(C(=O)Nc3cc(C(C)(c4ccc(O)c(C)c4)C(F)(F)F)ccc3O)c2)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C36H30F6N2O8/c1-17-13-18(7-11-27(17)45)33(2,35(37,38)39)21-8-12-28(46)26(16-21)44-30(48)25-15-20(6-10-23(25)32(51)52)34(3,36(40,41)42)19-5-9-22(31(49)50)24(14-19)29(47)43-4/h5-16,45-46H,1-4H3,(H,43,47)(H,44,48)(H,49,50)(H,51,52)
InChIKeyGYRGCJMROBQVPU-UHFFFAOYSA-N
XLogP7.15
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.63
LogP ≤ 57.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[2-[4-carboxy-3-[[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carboxy-3-[[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
The IUPAC name of 4-[2-[4-carboxy-3-[[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid (CID 58498419) is 4-[2-[4-carboxy-3-[[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-[2-[4-carboxy-3-[[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
The canonical SMILES for 4-[2-[4-carboxy-3-[[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid is CNC(=O)c1cc(C(C)(c2ccc(C(=O)O)c(C(=O)Nc3cc(C(C)(c4ccc(O)c(C)c4)C(F)(F)F)ccc3O)c2)C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 4-[2-[4-carboxy-3-[[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
The InChIKey is GYRGCJMROBQVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F6N2O8/c1-17-13-18(7-11-27(17)45)33(2,35(37,38)39)21-8-12-28(46)26(16-21)44-30(48)25-15-20(6-10-23(25)32(51)52)34(3,36(40,41)42)19-5-9-22(31(49)50)24(14-19)29(47)43-4/h5-16,45-46H,1-4H3,(H,43,47)(H,44,48)(H,49,50)(H,51,52).
What are the key properties of 4-[2-[4-carboxy-3-[[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
4-[2-[4-carboxy-3-[[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid has a molecular weight of 732.63 g/mol, XLogP of 7.15, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-carboxy-3-[[2-hydroxy-5-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]carbamoyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 58498419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).