ethyl 2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate

C17H13ClF2O3 — CID 91293118

IUPACethyl 2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate
SMILESCCOC(=O)C(=COc1cc(F)cc(F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClF2O3/c1-2-22-17(21)16(11-3-5-12(18)6-4-11)10-23-15-8-13(19)7-14(20)9-15/h3-10H,2H2,1H3
InChIKeyODAVRETXUCWCCQ-UHFFFAOYSA-N
MW338.74 g/mol
LogP4.60
Rot. Bonds5

About ethyl 2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate

ethyl 2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate (PubChem CID 91293118) has the molecular formula C17H13ClF2O3 and a molecular weight of 338.74 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate
PubChem CID91293118
Molecular FormulaC17H13ClF2O3
Molecular Weight338.74 g/mol
Exact Mass338.05
IUPAC Nameethyl 2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate
SMILESCCOC(=O)C(=COc1cc(F)cc(F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClF2O3/c1-2-22-17(21)16(11-3-5-12(18)6-4-11)10-23-15-8-13(19)7-14(20)9-15/h3-10H,2H2,1H3
InChIKeyODAVRETXUCWCCQ-UHFFFAOYSA-N
XLogP4.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.74
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate (CID 91293118) is ethyl 2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate is CCOC(=O)C(=COc1cc(F)cc(F)c1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate?
The InChIKey is ODAVRETXUCWCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2O3/c1-2-22-17(21)16(11-3-5-12(18)6-4-11)10-23-15-8-13(19)7-14(20)9-15/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate?
ethyl 2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate has a molecular weight of 338.74 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate is sourced from PubChem (CID 91293118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).