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

C31H30F3NO3 — CID 10129523

IUPAC2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCc1ccc(C#Cc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)cc2)cc1
InChIInChI=1S/C31H30F3NO3/c1-2-3-4-5-6-23-7-9-24(10-8-23)11-12-25-13-15-26(16-14-25)21-35(29(36)30(37)38)22-27-17-19-28(20-18-27)31(32,33)34/h7-10,13-20H,2-6,21-22H2,1H3,(H,37,38)
InChIKeyNWAHBKILAVNPFN-UHFFFAOYSA-N
MW521.58 g/mol
LogP6.84
Rot. Bonds9

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

2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid (PubChem CID 10129523) has the molecular formula C31H30F3NO3 and a molecular weight of 521.58 g/mol. Its IUPAC name is 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
PubChem CID10129523
Molecular FormulaC31H30F3NO3
Molecular Weight521.58 g/mol
Exact Mass521.22
IUPAC Name2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCc1ccc(C#Cc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)cc2)cc1
InChIInChI=1S/C31H30F3NO3/c1-2-3-4-5-6-23-7-9-24(10-8-23)11-12-25-13-15-26(16-14-25)21-35(29(36)30(37)38)22-27-17-19-28(20-18-27)31(32,33)34/h7-10,13-20H,2-6,21-22H2,1H3,(H,37,38)
InChIKeyNWAHBKILAVNPFN-UHFFFAOYSA-N
XLogP6.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 56.84
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

Oxamic Acid/Ester, 32
CID 16112032
2-ethyl-4-hydroxy-1-[(4-phenylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 145985006
2-[[4-(11-Fluoroundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67140738
2-[4-[2-(4-hexylphenyl)ethynyl]-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetic acid
CID 67140740
2-[[4-(5-Cyclohexylpent-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 10195704
Oxo{{4-[(4-propylphenyl)ethynyl]benzyl}[4-(trifluoromethyl)benzyl]amino}acetic acid
CID 10288817
2-[[4-(11-Methoxy-11-oxoundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 10289498
2-[(4-Dodec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 16040813
2-[(4-Dodec-1-ynylnaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 16041181
2-[(4-Dec-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid
CID 16041353
2-[(4-Dec-1-ynylphenyl)methyl-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid
CID 16041354
2-[(4-Dodecylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 16041356

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid (CID 10129523) is 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid is CCCCCCc1ccc(C#Cc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The InChIKey is NWAHBKILAVNPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3NO3/c1-2-3-4-5-6-23-7-9-24(10-8-23)11-12-25-13-15-26(16-14-25)21-35(29(36)30(37)38)22-27-17-19-28(20-18-27)31(32,33)34/h7-10,13-20H,2-6,21-22H2,1H3,(H,37,38).
What are the key properties of 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid has a molecular weight of 521.58 g/mol, XLogP of 6.84, 9 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-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 10129523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).