ethyl 4-[[2-(4-fluorobenzoyl)phenyl]methyl-propan-2-ylamino]but-2-enoate

C23H26FNO3 — CID 67859777

IUPACethyl 4-[[2-(4-fluorobenzoyl)phenyl]methyl-propan-2-ylamino]but-2-enoate
SMILESCCOC(=O)C=CCN(Cc1ccccc1C(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C23H26FNO3/c1-4-28-22(26)10-7-15-25(17(2)3)16-19-8-5-6-9-21(19)23(27)18-11-13-20(24)14-12-18/h5-14,17H,4,15-16H2,1-3H3
InChIKeyBQJHPPHBYDZMJL-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.39
Rot. Bonds9

About ethyl 4-[[2-(4-fluorobenzoyl)phenyl]methyl-propan-2-ylamino]but-2-enoate

ethyl 4-[[2-(4-fluorobenzoyl)phenyl]methyl-propan-2-ylamino]but-2-enoate (PubChem CID 67859777) has the molecular formula C23H26FNO3 and a molecular weight of 383.46 g/mol. Its IUPAC name is ethyl 4-[[2-(4-fluorobenzoyl)phenyl]methyl-propan-2-ylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-fluorobenzoyl)phenyl]methyl-propan-2-ylamino]but-2-enoate
PubChem CID67859777
Molecular FormulaC23H26FNO3
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Nameethyl 4-[[2-(4-fluorobenzoyl)phenyl]methyl-propan-2-ylamino]but-2-enoate
SMILESCCOC(=O)C=CCN(Cc1ccccc1C(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C23H26FNO3/c1-4-28-22(26)10-7-15-25(17(2)3)16-19-8-5-6-9-21(19)23(27)18-11-13-20(24)14-12-18/h5-14,17H,4,15-16H2,1-3H3
InChIKeyBQJHPPHBYDZMJL-UHFFFAOYSA-N
XLogP4.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-fluorobenzoyl)phenyl]methyl-propan-2-ylamino]but-2-enoate?
The IUPAC name of ethyl 4-[[2-(4-fluorobenzoyl)phenyl]methyl-propan-2-ylamino]but-2-enoate (CID 67859777) is ethyl 4-[[2-(4-fluorobenzoyl)phenyl]methyl-propan-2-ylamino]but-2-enoate.
What is the SMILES notation for ethyl 4-[[2-(4-fluorobenzoyl)phenyl]methyl-propan-2-ylamino]but-2-enoate?
The canonical SMILES for ethyl 4-[[2-(4-fluorobenzoyl)phenyl]methyl-propan-2-ylamino]but-2-enoate is CCOC(=O)C=CCN(Cc1ccccc1C(=O)c1ccc(F)cc1)C(C)C.
What is the InChIKey of ethyl 4-[[2-(4-fluorobenzoyl)phenyl]methyl-propan-2-ylamino]but-2-enoate?
The InChIKey is BQJHPPHBYDZMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO3/c1-4-28-22(26)10-7-15-25(17(2)3)16-19-8-5-6-9-21(19)23(27)18-11-13-20(24)14-12-18/h5-14,17H,4,15-16H2,1-3H3.
What are the key properties of ethyl 4-[[2-(4-fluorobenzoyl)phenyl]methyl-propan-2-ylamino]but-2-enoate?
ethyl 4-[[2-(4-fluorobenzoyl)phenyl]methyl-propan-2-ylamino]but-2-enoate has a molecular weight of 383.46 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-fluorobenzoyl)phenyl]methyl-propan-2-ylamino]but-2-enoate is sourced from PubChem (CID 67859777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).