ethyl (E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoate

C13H10Cl2O2 — CID 86583979

IUPACethyl (E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoate
SMILESCCOC(=O)/C=C/C#Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H10Cl2O2/c1-2-17-13(16)6-4-3-5-10-7-11(14)9-12(15)8-10/h4,6-9H,2H2,1H3/b6-4+
InChIKeyUTPBDAAHXJHWQY-GQCTYLIASA-N
MW269.13 g/mol
LogP3.46
Rot. Bonds2

About ethyl (E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoate

ethyl (E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoate (PubChem CID 86583979) has the molecular formula C13H10Cl2O2 and a molecular weight of 269.13 g/mol. Its IUPAC name is ethyl (E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoate.

Molecular Properties

Compound Nameethyl (E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoate
PubChem CID86583979
Molecular FormulaC13H10Cl2O2
Molecular Weight269.13 g/mol
Exact Mass268.01
IUPAC Nameethyl (E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoate
SMILESCCOC(=O)/C=C/C#Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H10Cl2O2/c1-2-17-13(16)6-4-3-5-10-7-11(14)9-12(15)8-10/h4,6-9H,2H2,1H3/b6-4+
InChIKeyUTPBDAAHXJHWQY-GQCTYLIASA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 53.46
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 (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate
CID 44604535
ethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate
CID 76556505
ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate
CID 85434381
ethyl 5-(4-bromophenyl)pent-2-en-4-ynoate
CID 76556509
ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate
CID 87590102
ethyl (E)-5-(3-aminophenyl)pent-2-en-4-ynoate;2,2,2-trifluoroacetic acid
CID 71313336
ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 91491190
ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate
CID 169480257
ethyl (E)-3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 86611645
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate
CID 169480515

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoate?
The IUPAC name of ethyl (E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoate (CID 86583979) is ethyl (E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoate.
What is the SMILES notation for ethyl (E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoate?
The canonical SMILES for ethyl (E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoate is CCOC(=O)/C=C/C#Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of ethyl (E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoate?
The InChIKey is UTPBDAAHXJHWQY-GQCTYLIASA-N. The full InChI is InChI=1S/C13H10Cl2O2/c1-2-17-13(16)6-4-3-5-10-7-11(14)9-12(15)8-10/h4,6-9H,2H2,1H3/b6-4+.
What are the key properties of ethyl (E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoate?
ethyl (E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoate has a molecular weight of 269.13 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoate is sourced from PubChem (CID 86583979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).