ethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate

C13H11ClO2 — CID 44604535

IUPACethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate
SMILESCCOC(=O)/C=C\C#Cc1ccc(Cl)cc1
InChIInChI=1S/C13H11ClO2/c1-2-16-13(15)6-4-3-5-11-7-9-12(14)10-8-11/h4,6-10H,2H2,1H3/b6-4-
InChIKeyFOMYIHNEVWQHAG-XQRVVYSFSA-N
MW234.68 g/mol
LogP2.81
Rot. Bonds2

About ethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate

ethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate (PubChem CID 44604535) has the molecular formula C13H11ClO2 and a molecular weight of 234.68 g/mol. Its IUPAC name is ethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate.

Molecular Properties

Compound Nameethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate
PubChem CID44604535
Molecular FormulaC13H11ClO2
Molecular Weight234.68 g/mol
Exact Mass234.04
IUPAC Nameethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate
SMILESCCOC(=O)/C=C\C#Cc1ccc(Cl)cc1
InChIInChI=1S/C13H11ClO2/c1-2-16-13(15)6-4-3-5-11-7-9-12(14)10-8-11/h4,6-10H,2H2,1H3/b6-4-
InChIKeyFOMYIHNEVWQHAG-XQRVVYSFSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 52.81
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 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate
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ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate
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ethyl 5-(4-bromophenyl)pent-2-en-4-ynoate
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ethyl (E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoate
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ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate
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ethyl (E)-5-(3-aminophenyl)pent-2-en-4-ynoate;2,2,2-trifluoroacetic acid
CID 71313336
4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
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ethyl (E)-4-[(4-chlorophenyl)methylamino]but-2-enoate
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ethyl 7-(4-chlorophenyl)-2-diazo-3,5-dioxohept-6-ynoate
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ethyl (Z)-3-[2-[2-(4-chlorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate
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ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate
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CID 11277437

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate?
The IUPAC name of ethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate (CID 44604535) is ethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate.
What is the SMILES notation for ethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate?
The canonical SMILES for ethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate is CCOC(=O)/C=C\C#Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate?
The InChIKey is FOMYIHNEVWQHAG-XQRVVYSFSA-N. The full InChI is InChI=1S/C13H11ClO2/c1-2-16-13(15)6-4-3-5-11-7-9-12(14)10-8-11/h4,6-10H,2H2,1H3/b6-4-.
What are the key properties of ethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate?
ethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate has a molecular weight of 234.68 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate is sourced from PubChem (CID 44604535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).