ethyl 3-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-4-fluorobenzoate

C28H28FNO2 — CID 11189594

IUPACethyl 3-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-4-fluorobenzoate
SMILESCCCCc1ccc(C#Cc2ccc(CNc3cc(C(=O)OCC)ccc3F)cc2)cc1
InChIInChI=1S/C28H28FNO2/c1-3-5-6-21-7-9-22(10-8-21)11-12-23-13-15-24(16-14-23)20-30-27-19-25(17-18-26(27)29)28(31)32-4-2/h7-10,13-19,30H,3-6,20H2,1-2H3
InChIKeyFBGWJJMQPGJVSV-UHFFFAOYSA-N
MW429.54 g/mol
LogP6.36
Rot. Bonds8

About ethyl 3-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-4-fluorobenzoate

ethyl 3-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-4-fluorobenzoate (PubChem CID 11189594) has the molecular formula C28H28FNO2 and a molecular weight of 429.54 g/mol. Its IUPAC name is ethyl 3-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-4-fluorobenzoate
PubChem CID11189594
Molecular FormulaC28H28FNO2
Molecular Weight429.54 g/mol
Exact Mass429.21
IUPAC Nameethyl 3-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-4-fluorobenzoate
SMILESCCCCc1ccc(C#Cc2ccc(CNc3cc(C(=O)OCC)ccc3F)cc2)cc1
InChIInChI=1S/C28H28FNO2/c1-3-5-6-21-7-9-22(10-8-21)11-12-23-13-15-24(16-14-23)20-30-27-19-25(17-18-26(27)29)28(31)32-4-2/h7-10,13-19,30H,3-6,20H2,1-2H3
InChIKeyFBGWJJMQPGJVSV-UHFFFAOYSA-N
XLogP6.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 56.36
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 ethyl 3-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-4-fluorobenzoate?
The IUPAC name of ethyl 3-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-4-fluorobenzoate (CID 11189594) is ethyl 3-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-4-fluorobenzoate.
What is the SMILES notation for ethyl 3-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-4-fluorobenzoate?
The canonical SMILES for ethyl 3-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-4-fluorobenzoate is CCCCc1ccc(C#Cc2ccc(CNc3cc(C(=O)OCC)ccc3F)cc2)cc1.
What is the InChIKey of ethyl 3-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-4-fluorobenzoate?
The InChIKey is FBGWJJMQPGJVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO2/c1-3-5-6-21-7-9-22(10-8-21)11-12-23-13-15-24(16-14-23)20-30-27-19-25(17-18-26(27)29)28(31)32-4-2/h7-10,13-19,30H,3-6,20H2,1-2H3.
What are the key properties of ethyl 3-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-4-fluorobenzoate?
ethyl 3-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-4-fluorobenzoate has a molecular weight of 429.54 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-4-fluorobenzoate is sourced from PubChem (CID 11189594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).