5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid

C33H25F6N3O9 — CID 58856749

IUPAC5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid
SMILESCNC(=O)c1cc(Oc2ccc(C(=O)Nc3ccc(C(c4ccc(NC)c(O)c4)(C(F)(F)F)C(F)(F)F)cc3O)c(C(=O)O)c2)ccc1C(=O)O
InChIInChI=1S/C33H25F6N3O9/c1-40-23-9-3-15(11-25(23)43)31(32(34,35)36,33(37,38)39)16-4-10-24(26(44)12-16)42-28(46)19-7-5-18(14-22(19)30(49)50)51-17-6-8-20(29(47)48)21(13-17)27(45)41-2/h3-14,40,43-44H,1-2H3,(H,41,45)(H,42,46)(H,47,48)(H,49,50)
InChIKeyLDMMGDRMVBTHHZ-UHFFFAOYSA-N
MW721.56 g/mol
LogP6.35
Rot. Bonds10

About 5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid

5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid (PubChem CID 58856749) has the molecular formula C33H25F6N3O9 and a molecular weight of 721.56 g/mol. Its IUPAC name is 5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid
PubChem CID58856749
Molecular FormulaC33H25F6N3O9
Molecular Weight721.56 g/mol
Exact Mass721.15
IUPAC Name5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid
SMILESCNC(=O)c1cc(Oc2ccc(C(=O)Nc3ccc(C(c4ccc(NC)c(O)c4)(C(F)(F)F)C(F)(F)F)cc3O)c(C(=O)O)c2)ccc1C(=O)O
InChIInChI=1S/C33H25F6N3O9/c1-40-23-9-3-15(11-25(23)43)31(32(34,35)36,33(37,38)39)16-4-10-24(26(44)12-16)42-28(46)19-7-5-18(14-22(19)30(49)50)51-17-6-8-20(29(47)48)21(13-17)27(45)41-2/h3-14,40,43-44H,1-2H3,(H,41,45)(H,42,46)(H,47,48)(H,49,50)
InChIKeyLDMMGDRMVBTHHZ-UHFFFAOYSA-N
XLogP6.35
TPSA194.52 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.56
LogP ≤ 56.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid?
The IUPAC name of 5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid (CID 58856749) is 5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid is CNC(=O)c1cc(Oc2ccc(C(=O)Nc3ccc(C(c4ccc(NC)c(O)c4)(C(F)(F)F)C(F)(F)F)cc3O)c(C(=O)O)c2)ccc1C(=O)O.
What is the InChIKey of 5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid?
The InChIKey is LDMMGDRMVBTHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F6N3O9/c1-40-23-9-3-15(11-25(23)43)31(32(34,35)36,33(37,38)39)16-4-10-24(26(44)12-16)42-28(46)19-7-5-18(14-22(19)30(49)50)51-17-6-8-20(29(47)48)21(13-17)27(45)41-2/h3-14,40,43-44H,1-2H3,(H,41,45)(H,42,46)(H,47,48)(H,49,50).
What are the key properties of 5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid?
5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid has a molecular weight of 721.56 g/mol, XLogP of 6.35, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-carboxy-3-(methylcarbamoyl)phenoxy]-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 58856749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).