ethyl (Z)-2-(diethylamino)-4,4-diphenylbut-2-enoate;hydrochloride

C22H28ClNO2 — CID 175493317

IUPACethyl (Z)-2-(diethylamino)-4,4-diphenylbut-2-enoate;hydrochloride
SMILESCCOC(=O)/C(=C/C(c1ccccc1)c1ccccc1)N(CC)CC.Cl
InChIInChI=1S/C22H27NO2.ClH/c1-4-23(5-2)21(22(24)25-6-3)17-20(18-13-9-7-10-14-18)19-15-11-8-12-16-19;/h7-17,20H,4-6H2,1-3H3;1H/b21-17-;
InChIKeyLEDUCABFRSGLDF-BMEBGVJCSA-N
MW373.92 g/mol
LogP5.03
Rot. Bonds8

About ethyl (Z)-2-(diethylamino)-4,4-diphenylbut-2-enoate;hydrochloride

ethyl (Z)-2-(diethylamino)-4,4-diphenylbut-2-enoate;hydrochloride (PubChem CID 175493317) has the molecular formula C22H28ClNO2 and a molecular weight of 373.92 g/mol. Its IUPAC name is ethyl (Z)-2-(diethylamino)-4,4-diphenylbut-2-enoate;hydrochloride.

Molecular Properties

Compound Nameethyl (Z)-2-(diethylamino)-4,4-diphenylbut-2-enoate;hydrochloride
PubChem CID175493317
Molecular FormulaC22H28ClNO2
Molecular Weight373.92 g/mol
Exact Mass373.18
IUPAC Nameethyl (Z)-2-(diethylamino)-4,4-diphenylbut-2-enoate;hydrochloride
SMILESCCOC(=O)/C(=C/C(c1ccccc1)c1ccccc1)N(CC)CC.Cl
InChIInChI=1S/C22H27NO2.ClH/c1-4-23(5-2)21(22(24)25-6-3)17-20(18-13-9-7-10-14-18)19-15-11-8-12-16-19;/h7-17,20H,4-6H2,1-3H3;1H/b21-17-;
InChIKeyLEDUCABFRSGLDF-BMEBGVJCSA-N
XLogP5.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.92
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-(diethylamino)-3-phenylprop-2-enoate
CID 6279814
diethyl 2-[(2S)-2-phenylpropylidene]propanedioate
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ethyl 2-ethyl-4-phenylpent-2-enoate
CID 123338226
ethyl 2-[[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoacetate
CID 110287113
(E)-N,N-diethyl-4-phenylpent-2-enamide
CID 12032852
ethyl 2-(diethylcarbamoyloxy)-2-phenylacetate
CID 122517611
ethyl (Z)-6-(diethylamino)-3-methyl-6-oxo-5-phenylhex-4-enoate
CID 177415041
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635
ethyl 3-methyl-2-oxo-4-phenylbutanoate
CID 18370268
ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate
CID 169440158
ethyl (2S)-2-phenylpropanoate
CID 7204861
carbamothioic S-acid;diethylcarbamothioic S-acid;ethyl 3-methyl-2-phenylbutanoate
CID 146314690

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(diethylamino)-4,4-diphenylbut-2-enoate;hydrochloride?
The IUPAC name of ethyl (Z)-2-(diethylamino)-4,4-diphenylbut-2-enoate;hydrochloride (CID 175493317) is ethyl (Z)-2-(diethylamino)-4,4-diphenylbut-2-enoate;hydrochloride.
What is the SMILES notation for ethyl (Z)-2-(diethylamino)-4,4-diphenylbut-2-enoate;hydrochloride?
The canonical SMILES for ethyl (Z)-2-(diethylamino)-4,4-diphenylbut-2-enoate;hydrochloride is CCOC(=O)/C(=C/C(c1ccccc1)c1ccccc1)N(CC)CC.Cl.
What is the InChIKey of ethyl (Z)-2-(diethylamino)-4,4-diphenylbut-2-enoate;hydrochloride?
The InChIKey is LEDUCABFRSGLDF-BMEBGVJCSA-N. The full InChI is InChI=1S/C22H27NO2.ClH/c1-4-23(5-2)21(22(24)25-6-3)17-20(18-13-9-7-10-14-18)19-15-11-8-12-16-19;/h7-17,20H,4-6H2,1-3H3;1H/b21-17-;.
What are the key properties of ethyl (Z)-2-(diethylamino)-4,4-diphenylbut-2-enoate;hydrochloride?
ethyl (Z)-2-(diethylamino)-4,4-diphenylbut-2-enoate;hydrochloride has a molecular weight of 373.92 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(diethylamino)-4,4-diphenylbut-2-enoate;hydrochloride is sourced from PubChem (CID 175493317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).