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

C35H33F3N2O5 — CID 91267648

IUPAC2-hydroxy-4-[[2-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid
SMILESCCCCCc1ccc(CNC(=O)c2ccc(Cc3cc(C(F)(F)F)ccc3C(=O)Nc3ccc(C(=O)O)c(O)c3)cc2)cc1
InChIInChI=1S/C35H33F3N2O5/c1-2-3-4-5-22-6-8-24(9-7-22)21-39-32(42)25-12-10-23(11-13-25)18-26-19-27(35(36,37)38)14-16-29(26)33(43)40-28-15-17-30(34(44)45)31(41)20-28/h6-17,19-20,41H,2-5,18,21H2,1H3,(H,39,42)(H,40,43)(H,44,45)
InChIKeyHKIZATKNTOOKCZ-UHFFFAOYSA-N
MW618.65 g/mol
LogP7.61
Rot. Bonds12

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

2-hydroxy-4-[[2-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid (PubChem CID 91267648) has the molecular formula C35H33F3N2O5 and a molecular weight of 618.65 g/mol. Its IUPAC name is 2-hydroxy-4-[[2-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[2-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid
PubChem CID91267648
Molecular FormulaC35H33F3N2O5
Molecular Weight618.65 g/mol
Exact Mass618.23
IUPAC Name2-hydroxy-4-[[2-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid
SMILESCCCCCc1ccc(CNC(=O)c2ccc(Cc3cc(C(F)(F)F)ccc3C(=O)Nc3ccc(C(=O)O)c(O)c3)cc2)cc1
InChIInChI=1S/C35H33F3N2O5/c1-2-3-4-5-22-6-8-24(9-7-22)21-39-32(42)25-12-10-23(11-13-25)18-26-19-27(35(36,37)38)14-16-29(26)33(43)40-28-15-17-30(34(44)45)31(41)20-28/h6-17,19-20,41H,2-5,18,21H2,1H3,(H,39,42)(H,40,43)(H,44,45)
InChIKeyHKIZATKNTOOKCZ-UHFFFAOYSA-N
XLogP7.61
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.65
LogP ≤ 57.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[2-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[[2-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid (CID 91267648) is 2-hydroxy-4-[[2-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[[2-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[[2-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid is CCCCCc1ccc(CNC(=O)c2ccc(Cc3cc(C(F)(F)F)ccc3C(=O)Nc3ccc(C(=O)O)c(O)c3)cc2)cc1.
What is the InChIKey of 2-hydroxy-4-[[2-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid?
The InChIKey is HKIZATKNTOOKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N2O5/c1-2-3-4-5-22-6-8-24(9-7-22)21-39-32(42)25-12-10-23(11-13-25)18-26-19-27(35(36,37)38)14-16-29(26)33(43)40-28-15-17-30(34(44)45)31(41)20-28/h6-17,19-20,41H,2-5,18,21H2,1H3,(H,39,42)(H,40,43)(H,44,45).
What are the key properties of 2-hydroxy-4-[[2-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid?
2-hydroxy-4-[[2-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid has a molecular weight of 618.65 g/mol, XLogP of 7.61, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[2-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 91267648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).