2-hydroxy-5-[[2-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid

C36H27F3N2O6 — CID 90687999

IUPAC2-hydroxy-5-[[2-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid
SMILESO=C(NCc1ccc(Oc2ccccc2)cc1)c1ccc(Cc2cc(C(F)(F)F)ccc2C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C36H27F3N2O6/c37-36(38,39)26-12-16-30(34(44)41-27-13-17-32(42)31(20-27)35(45)46)25(19-26)18-22-6-10-24(11-7-22)33(43)40-21-23-8-14-29(15-9-23)47-28-4-2-1-3-5-28/h1-17,19-20,42H,18,21H2,(H,40,43)(H,41,44)(H,45,46)
InChIKeySYMAVIYPSBKOQZ-UHFFFAOYSA-N
MW640.61 g/mol
LogP7.67
Rot. Bonds10

About 2-hydroxy-5-[[2-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid

2-hydroxy-5-[[2-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid (PubChem CID 90687999) has the molecular formula C36H27F3N2O6 and a molecular weight of 640.61 g/mol. Its IUPAC name is 2-hydroxy-5-[[2-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[2-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid
PubChem CID90687999
Molecular FormulaC36H27F3N2O6
Molecular Weight640.61 g/mol
Exact Mass640.18
IUPAC Name2-hydroxy-5-[[2-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid
SMILESO=C(NCc1ccc(Oc2ccccc2)cc1)c1ccc(Cc2cc(C(F)(F)F)ccc2C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C36H27F3N2O6/c37-36(38,39)26-12-16-30(34(44)41-27-13-17-32(42)31(20-27)35(45)46)25(19-26)18-22-6-10-24(11-7-22)33(43)40-21-23-8-14-29(15-9-23)47-28-4-2-1-3-5-28/h1-17,19-20,42H,18,21H2,(H,40,43)(H,41,44)(H,45,46)
InChIKeySYMAVIYPSBKOQZ-UHFFFAOYSA-N
XLogP7.67
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.61
LogP ≤ 57.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-[[2-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 91267648
1-N-benzyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109046746
N-benzyl-4-[4-(benzylcarbamoyl)phenoxy]benzamide
CID 2223099
2-benzyl-N-(4-phenoxyphenyl)benzamide
CID 7914966
4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenoxy]benzoyl]amino]benzoic acid
CID 138748534
2-hydroxy-5-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 154115475
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
2-hydroxy-5-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 11433372
2-benzyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2399730
5-[(2,3-dihydroxybenzoyl)amino]-2-hydroxybenzoic acid
CID 114343235
2-hydroxy-4-[[4-(phenoxymethyl)benzoyl]amino]benzoic acid
CID 4896531
4-[[(2-benzylbenzoyl)amino]methyl]benzoic acid
CID 45426449

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[2-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[2-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid (CID 90687999) is 2-hydroxy-5-[[2-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[2-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[2-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid is O=C(NCc1ccc(Oc2ccccc2)cc1)c1ccc(Cc2cc(C(F)(F)F)ccc2C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-hydroxy-5-[[2-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid?
The InChIKey is SYMAVIYPSBKOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27F3N2O6/c37-36(38,39)26-12-16-30(34(44)41-27-13-17-32(42)31(20-27)35(45)46)25(19-26)18-22-6-10-24(11-7-22)33(43)40-21-23-8-14-29(15-9-23)47-28-4-2-1-3-5-28/h1-17,19-20,42H,18,21H2,(H,40,43)(H,41,44)(H,45,46).
What are the key properties of 2-hydroxy-5-[[2-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid?
2-hydroxy-5-[[2-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid has a molecular weight of 640.61 g/mol, XLogP of 7.67, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[2-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 90687999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).