2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid

C33H34F3NO3 — CID 67188561

IUPAC2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
SMILESCCCCCCc1ccc(C#Cc2ccc(CN(C(=O)C(=O)O)C(CC)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C33H34F3NO3/c1-3-5-6-7-8-24-9-11-25(12-10-24)13-14-26-15-17-27(18-16-26)23-37(31(38)32(39)40)30(4-2)28-19-21-29(22-20-28)33(34,35)36/h9-12,15-22,30H,3-8,23H2,1-2H3,(H,39,40)
InChIKeyNSKGURFCACDTAB-UHFFFAOYSA-N
MW549.63 g/mol
LogP7.79
Rot. Bonds10

About 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid

2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid (PubChem CID 67188561) has the molecular formula C33H34F3NO3 and a molecular weight of 549.63 g/mol. Its IUPAC name is 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
PubChem CID67188561
Molecular FormulaC33H34F3NO3
Molecular Weight549.63 g/mol
Exact Mass549.25
IUPAC Name2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
SMILESCCCCCCc1ccc(C#Cc2ccc(CN(C(=O)C(=O)O)C(CC)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C33H34F3NO3/c1-3-5-6-7-8-24-9-11-25(12-10-24)13-14-26-15-17-27(18-16-26)23-37(31(38)32(39)40)30(4-2)28-19-21-29(22-20-28)33(34,35)36/h9-12,15-22,30H,3-8,23H2,1-2H3,(H,39,40)
InChIKeyNSKGURFCACDTAB-UHFFFAOYSA-N
XLogP7.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid (CID 67188561) is 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid is CCCCCCc1ccc(C#Cc2ccc(CN(C(=O)C(=O)O)C(CC)c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
The InChIKey is NSKGURFCACDTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3NO3/c1-3-5-6-7-8-24-9-11-25(12-10-24)13-14-26-15-17-27(18-16-26)23-37(31(38)32(39)40)30(4-2)28-19-21-29(22-20-28)33(34,35)36/h9-12,15-22,30H,3-8,23H2,1-2H3,(H,39,40).
What are the key properties of 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid has a molecular weight of 549.63 g/mol, XLogP of 7.79, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67188561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).