methyl 5-[[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]-1-cyclopentylethyl]amino]-2-fluorobenzoate

C33H36FNO2 — CID 142781103

IUPACmethyl 5-[[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]-1-cyclopentylethyl]amino]-2-fluorobenzoate
SMILESCCCCc1ccc(C#Cc2ccc(CC(Nc3ccc(F)c(C(=O)OC)c3)C3CCCC3)cc2)cc1
InChIInChI=1S/C33H36FNO2/c1-3-4-7-24-10-12-25(13-11-24)14-15-26-16-18-27(19-17-26)22-32(28-8-5-6-9-28)35-29-20-21-31(34)30(23-29)33(36)37-2/h10-13,16-21,23,28,32,35H,3-9,22H2,1-2H3
InChIKeyKUBGHUDFNSILTP-UHFFFAOYSA-N
MW497.65 g/mol
LogP7.57
Rot. Bonds9

About methyl 5-[[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]-1-cyclopentylethyl]amino]-2-fluorobenzoate

methyl 5-[[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]-1-cyclopentylethyl]amino]-2-fluorobenzoate (PubChem CID 142781103) has the molecular formula C33H36FNO2 and a molecular weight of 497.65 g/mol. Its IUPAC name is methyl 5-[[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]-1-cyclopentylethyl]amino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]-1-cyclopentylethyl]amino]-2-fluorobenzoate
PubChem CID142781103
Molecular FormulaC33H36FNO2
Molecular Weight497.65 g/mol
Exact Mass497.27
IUPAC Namemethyl 5-[[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]-1-cyclopentylethyl]amino]-2-fluorobenzoate
SMILESCCCCc1ccc(C#Cc2ccc(CC(Nc3ccc(F)c(C(=O)OC)c3)C3CCCC3)cc2)cc1
InChIInChI=1S/C33H36FNO2/c1-3-4-7-24-10-12-25(13-11-24)14-15-26-16-18-27(19-17-26)22-32(28-8-5-6-9-28)35-29-20-21-31(34)30(23-29)33(36)37-2/h10-13,16-21,23,28,32,35H,3-9,22H2,1-2H3
InChIKeyKUBGHUDFNSILTP-UHFFFAOYSA-N
XLogP7.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.65
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]-1-cyclopentylethyl]amino]-2-fluorobenzoate?
The IUPAC name of methyl 5-[[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]-1-cyclopentylethyl]amino]-2-fluorobenzoate (CID 142781103) is methyl 5-[[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]-1-cyclopentylethyl]amino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]-1-cyclopentylethyl]amino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]-1-cyclopentylethyl]amino]-2-fluorobenzoate is CCCCc1ccc(C#Cc2ccc(CC(Nc3ccc(F)c(C(=O)OC)c3)C3CCCC3)cc2)cc1.
What is the InChIKey of methyl 5-[[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]-1-cyclopentylethyl]amino]-2-fluorobenzoate?
The InChIKey is KUBGHUDFNSILTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FNO2/c1-3-4-7-24-10-12-25(13-11-24)14-15-26-16-18-27(19-17-26)22-32(28-8-5-6-9-28)35-29-20-21-31(34)30(23-29)33(36)37-2/h10-13,16-21,23,28,32,35H,3-9,22H2,1-2H3.
What are the key properties of methyl 5-[[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]-1-cyclopentylethyl]amino]-2-fluorobenzoate?
methyl 5-[[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]-1-cyclopentylethyl]amino]-2-fluorobenzoate has a molecular weight of 497.65 g/mol, XLogP of 7.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]-1-cyclopentylethyl]amino]-2-fluorobenzoate is sourced from PubChem (CID 142781103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).