2-[4-[2-(4-hexylphenyl)ethynyl]-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetic acid

C30H28F3NO3 — CID 67140740

IUPAC2-[4-[2-(4-hexylphenyl)ethynyl]-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetic acid
SMILESCCCCCCc1ccc(C#Cc2ccc(N(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)cc2)cc1
InChIInChI=1S/C30H28F3NO3/c1-2-3-4-5-6-22-7-9-23(10-8-22)11-12-24-15-19-27(20-16-24)34(28(35)29(36)37)21-25-13-17-26(18-14-25)30(31,32)33/h7-10,13-20H,2-6,21H2,1H3,(H,36,37)
InChIKeyCBMMEPSHSQSRRU-UHFFFAOYSA-N
MW507.55 g/mol
LogP6.85
Rot. Bonds8

About 2-[4-[2-(4-hexylphenyl)ethynyl]-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetic acid

2-[4-[2-(4-hexylphenyl)ethynyl]-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetic acid (PubChem CID 67140740) has the molecular formula C30H28F3NO3 and a molecular weight of 507.55 g/mol. Its IUPAC name is 2-[4-[2-(4-hexylphenyl)ethynyl]-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-hexylphenyl)ethynyl]-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetic acid
PubChem CID67140740
Molecular FormulaC30H28F3NO3
Molecular Weight507.55 g/mol
Exact Mass507.20
IUPAC Name2-[4-[2-(4-hexylphenyl)ethynyl]-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetic acid
SMILESCCCCCCc1ccc(C#Cc2ccc(N(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)cc2)cc1
InChIInChI=1S/C30H28F3NO3/c1-2-3-4-5-6-22-7-9-23(10-8-22)11-12-24-15-19-27(20-16-24)34(28(35)29(36)37)21-25-13-17-26(18-14-25)30(31,32)33/h7-10,13-20H,2-6,21H2,1H3,(H,36,37)
InChIKeyCBMMEPSHSQSRRU-UHFFFAOYSA-N
XLogP6.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 56.85
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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Related Compounds

2-oxo-2-[4-[(Z)-2-[4-(trifluoromethyl)phenyl]vinyl]anilino]acetic acid
CID 156010630
2-Oxo-2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]anilino]acetic acid
CID 156012447
2-[4-[2-[2-Fluoro-4-(trifluoromethyl)phenyl]ethynyl]anilino]-2-oxo-acetic acid
CID 156012593
2-[4-[2-(4-Tert-butylphenyl)ethynyl]anilino]-2-oxo-acetic acid
CID 156019266
2-Oxo-2-[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]anilino]acetic acid
CID 156020688
2-Oxo-2-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]acetic acid
CID 156021170
2-[4-[2-[2,4-Bis(trifluoromethyl)phenyl]ethynyl]anilino]-2-oxo-acetic acid
CID 156021348
2-[Carboxymethyl-[3-[4-(dimethylamino)phenyl]propyl]amino]-2-oxoacetic acid
CID 45272507
2-[Carboxymethyl-[2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoacetic acid
CID 45273378
2-[[4-[2-(4-Hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 10129523
2-ethyl-4-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 145983509
Oxamic Acid/Ester, 8
CID 16112055

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-hexylphenyl)ethynyl]-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-[2-(4-hexylphenyl)ethynyl]-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetic acid (CID 67140740) is 2-[4-[2-(4-hexylphenyl)ethynyl]-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[2-(4-hexylphenyl)ethynyl]-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[2-(4-hexylphenyl)ethynyl]-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetic acid is CCCCCCc1ccc(C#Cc2ccc(N(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[2-(4-hexylphenyl)ethynyl]-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetic acid?
The InChIKey is CBMMEPSHSQSRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3NO3/c1-2-3-4-5-6-22-7-9-23(10-8-22)11-12-24-15-19-27(20-16-24)34(28(35)29(36)37)21-25-13-17-26(18-14-25)30(31,32)33/h7-10,13-20H,2-6,21H2,1H3,(H,36,37).
What are the key properties of 2-[4-[2-(4-hexylphenyl)ethynyl]-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetic acid?
2-[4-[2-(4-hexylphenyl)ethynyl]-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetic acid has a molecular weight of 507.55 g/mol, XLogP of 6.85, 8 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]-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetic acid is sourced from PubChem (CID 67140740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).