ethyl (Z)-2-(4-methylphenyl)-5-phenylpent-2-en-4-ynoate

C20H18O2 — CID 138968861

IUPACethyl (Z)-2-(4-methylphenyl)-5-phenylpent-2-en-4-ynoate
SMILESCCOC(=O)/C(=C\C#Cc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C20H18O2/c1-3-22-20(21)19(18-14-12-16(2)13-15-18)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-15H,3H2,1-2H3/b19-11-
InChIKeyHAQPIGAXBQKTFW-ODLFYWEKSA-N
MW290.36 g/mol
LogP3.99
Rot. Bonds3

About ethyl (Z)-2-(4-methylphenyl)-5-phenylpent-2-en-4-ynoate

ethyl (Z)-2-(4-methylphenyl)-5-phenylpent-2-en-4-ynoate (PubChem CID 138968861) has the molecular formula C20H18O2 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl (Z)-2-(4-methylphenyl)-5-phenylpent-2-en-4-ynoate.

Molecular Properties

Compound Nameethyl (Z)-2-(4-methylphenyl)-5-phenylpent-2-en-4-ynoate
PubChem CID138968861
Molecular FormulaC20H18O2
Molecular Weight290.36 g/mol
Exact Mass290.13
IUPAC Nameethyl (Z)-2-(4-methylphenyl)-5-phenylpent-2-en-4-ynoate
SMILESCCOC(=O)/C(=C\C#Cc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C20H18O2/c1-3-22-20(21)19(18-14-12-16(2)13-15-18)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-15H,3H2,1-2H3/b19-11-
InChIKeyHAQPIGAXBQKTFW-ODLFYWEKSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-(4-methylphenyl)but-2-enoate
CID 88506230
ethyl 3-hydroxy-2-(4-methylphenyl)prop-2-enoate
CID 71440543
ethyl 2-phenylpent-2-enoate
CID 148550128
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
methyl (2E)-2-(3-phenylprop-2-ynylidene)hexanoate
CID 10331988
diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate
CID 54729638
ethyl (E)-4-oxo-2-phenylbut-2-enoate
CID 122364112
ethyl (Z)-2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)-5-phenylpent-2-en-4-ynoate
CID 134853623
ethyl (Z)-2,3-bis(4-methylphenyl)-3-phenylprop-2-enoate
CID 177397823
ethyl 3-(dimethylamino)-2-phenylprop-2-enoate
CID 57057517
ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate
CID 85434381

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(4-methylphenyl)-5-phenylpent-2-en-4-ynoate?
The IUPAC name of ethyl (Z)-2-(4-methylphenyl)-5-phenylpent-2-en-4-ynoate (CID 138968861) is ethyl (Z)-2-(4-methylphenyl)-5-phenylpent-2-en-4-ynoate.
What is the SMILES notation for ethyl (Z)-2-(4-methylphenyl)-5-phenylpent-2-en-4-ynoate?
The canonical SMILES for ethyl (Z)-2-(4-methylphenyl)-5-phenylpent-2-en-4-ynoate is CCOC(=O)/C(=C\C#Cc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of ethyl (Z)-2-(4-methylphenyl)-5-phenylpent-2-en-4-ynoate?
The InChIKey is HAQPIGAXBQKTFW-ODLFYWEKSA-N. The full InChI is InChI=1S/C20H18O2/c1-3-22-20(21)19(18-14-12-16(2)13-15-18)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-15H,3H2,1-2H3/b19-11-.
What are the key properties of ethyl (Z)-2-(4-methylphenyl)-5-phenylpent-2-en-4-ynoate?
ethyl (Z)-2-(4-methylphenyl)-5-phenylpent-2-en-4-ynoate has a molecular weight of 290.36 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(4-methylphenyl)-5-phenylpent-2-en-4-ynoate is sourced from PubChem (CID 138968861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).