ethyl 3-(4-fluorophenyl)-3-[2-[1-(4-methylphenyl)ethylamino]ethyl]hex-5-enoate

C25H32FNO2 — CID 143832748

IUPACethyl 3-(4-fluorophenyl)-3-[2-[1-(4-methylphenyl)ethylamino]ethyl]hex-5-enoate
SMILESC=CCC(CCNC(C)c1ccc(C)cc1)(CC(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C25H32FNO2/c1-5-15-25(18-24(28)29-6-2,22-11-13-23(26)14-12-22)16-17-27-20(4)21-9-7-19(3)8-10-21/h5,7-14,20,27H,1,6,15-18H2,2-4H3
InChIKeyBKGICJGIGYMBDK-UHFFFAOYSA-N
MW397.53 g/mol
LogP5.64
Rot. Bonds11

About ethyl 3-(4-fluorophenyl)-3-[2-[1-(4-methylphenyl)ethylamino]ethyl]hex-5-enoate

ethyl 3-(4-fluorophenyl)-3-[2-[1-(4-methylphenyl)ethylamino]ethyl]hex-5-enoate (PubChem CID 143832748) has the molecular formula C25H32FNO2 and a molecular weight of 397.53 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-3-[2-[1-(4-methylphenyl)ethylamino]ethyl]hex-5-enoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-3-[2-[1-(4-methylphenyl)ethylamino]ethyl]hex-5-enoate
PubChem CID143832748
Molecular FormulaC25H32FNO2
Molecular Weight397.53 g/mol
Exact Mass397.24
IUPAC Nameethyl 3-(4-fluorophenyl)-3-[2-[1-(4-methylphenyl)ethylamino]ethyl]hex-5-enoate
SMILESC=CCC(CCNC(C)c1ccc(C)cc1)(CC(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C25H32FNO2/c1-5-15-25(18-24(28)29-6-2,22-11-13-23(26)14-12-22)16-17-27-20(4)21-9-7-19(3)8-10-21/h5,7-14,20,27H,1,6,15-18H2,2-4H3
InChIKeyBKGICJGIGYMBDK-UHFFFAOYSA-N
XLogP5.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]propanoate
CID 81348224
diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate
CID 103973170
(4R)-4-(4-fluorophenyl)-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]hexane-1,4-diol
CID 90346591
ethyl (2S)-2-fluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]pent-4-enoate
CID 12014070
N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide
CID 68731785
(3R)-3-(4-fluorophenyl)-1-[[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]hex-5-en-3-ol
CID 89131319
4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbutan-2-ol
CID 81348060
ethyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]propanoate
CID 81352239
ethyl (E)-4-[1-(4-fluorophenyl)ethylamino]but-2-enoate
CID 80547628
ethyl 2-methyl-2-(4-methylphenyl)pent-4-enoate
CID 15139256
methyl 3-[1-(4-methylphenyl)ethylamino]propanoate
CID 43139755
N-[2-(4-fluorophenyl)ethyl]-1-(4-methylphenyl)ethanamine
CID 43096156

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-3-[2-[1-(4-methylphenyl)ethylamino]ethyl]hex-5-enoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-3-[2-[1-(4-methylphenyl)ethylamino]ethyl]hex-5-enoate (CID 143832748) is ethyl 3-(4-fluorophenyl)-3-[2-[1-(4-methylphenyl)ethylamino]ethyl]hex-5-enoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-3-[2-[1-(4-methylphenyl)ethylamino]ethyl]hex-5-enoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-3-[2-[1-(4-methylphenyl)ethylamino]ethyl]hex-5-enoate is C=CCC(CCNC(C)c1ccc(C)cc1)(CC(=O)OCC)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-3-[2-[1-(4-methylphenyl)ethylamino]ethyl]hex-5-enoate?
The InChIKey is BKGICJGIGYMBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FNO2/c1-5-15-25(18-24(28)29-6-2,22-11-13-23(26)14-12-22)16-17-27-20(4)21-9-7-19(3)8-10-21/h5,7-14,20,27H,1,6,15-18H2,2-4H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-3-[2-[1-(4-methylphenyl)ethylamino]ethyl]hex-5-enoate?
ethyl 3-(4-fluorophenyl)-3-[2-[1-(4-methylphenyl)ethylamino]ethyl]hex-5-enoate has a molecular weight of 397.53 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-3-[2-[1-(4-methylphenyl)ethylamino]ethyl]hex-5-enoate is sourced from PubChem (CID 143832748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).