ethyl (Z)-5-(4-chlorophenyl)-3-(3-fluorophenyl)pent-2-enoate

C19H18ClFO2 — CID 67379723

IUPACethyl (Z)-5-(4-chlorophenyl)-3-(3-fluorophenyl)pent-2-enoate
SMILESCCOC(=O)/C=C(/CCc1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C19H18ClFO2/c1-2-23-19(22)13-16(15-4-3-5-18(21)12-15)9-6-14-7-10-17(20)11-8-14/h3-5,7-8,10-13H,2,6,9H2,1H3/b16-13-
InChIKeyDDYUWVUHZHUQNR-SSZFMOIBSA-N
MW332.80 g/mol
LogP5.06
Rot. Bonds6

About ethyl (Z)-5-(4-chlorophenyl)-3-(3-fluorophenyl)pent-2-enoate

ethyl (Z)-5-(4-chlorophenyl)-3-(3-fluorophenyl)pent-2-enoate (PubChem CID 67379723) has the molecular formula C19H18ClFO2 and a molecular weight of 332.80 g/mol. Its IUPAC name is ethyl (Z)-5-(4-chlorophenyl)-3-(3-fluorophenyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-5-(4-chlorophenyl)-3-(3-fluorophenyl)pent-2-enoate
PubChem CID67379723
Molecular FormulaC19H18ClFO2
Molecular Weight332.80 g/mol
Exact Mass332.10
IUPAC Nameethyl (Z)-5-(4-chlorophenyl)-3-(3-fluorophenyl)pent-2-enoate
SMILESCCOC(=O)/C=C(/CCc1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C19H18ClFO2/c1-2-23-19(22)13-16(15-4-3-5-18(21)12-15)9-6-14-7-10-17(20)11-8-14/h3-5,7-8,10-13H,2,6,9H2,1H3/b16-13-
InChIKeyDDYUWVUHZHUQNR-SSZFMOIBSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.80
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-5-(4-chlorophenyl)-3-(3-fluorophenyl)pent-2-enoate?
The IUPAC name of ethyl (Z)-5-(4-chlorophenyl)-3-(3-fluorophenyl)pent-2-enoate (CID 67379723) is ethyl (Z)-5-(4-chlorophenyl)-3-(3-fluorophenyl)pent-2-enoate.
What is the SMILES notation for ethyl (Z)-5-(4-chlorophenyl)-3-(3-fluorophenyl)pent-2-enoate?
The canonical SMILES for ethyl (Z)-5-(4-chlorophenyl)-3-(3-fluorophenyl)pent-2-enoate is CCOC(=O)/C=C(/CCc1ccc(Cl)cc1)c1cccc(F)c1.
What is the InChIKey of ethyl (Z)-5-(4-chlorophenyl)-3-(3-fluorophenyl)pent-2-enoate?
The InChIKey is DDYUWVUHZHUQNR-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H18ClFO2/c1-2-23-19(22)13-16(15-4-3-5-18(21)12-15)9-6-14-7-10-17(20)11-8-14/h3-5,7-8,10-13H,2,6,9H2,1H3/b16-13-.
What are the key properties of ethyl (Z)-5-(4-chlorophenyl)-3-(3-fluorophenyl)pent-2-enoate?
ethyl (Z)-5-(4-chlorophenyl)-3-(3-fluorophenyl)pent-2-enoate has a molecular weight of 332.80 g/mol, XLogP of 5.06, 6 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)-3-(3-fluorophenyl)pent-2-enoate is sourced from PubChem (CID 67379723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).