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

C17H13ClF2O3 — CID 139075648

IUPACethyl (Z)-2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate
SMILESCCOC(=O)/C(=C\Oc1cc(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/b16-10-
InChIKeyODAVRETXUCWCCQ-YBEGLDIGSA-N
MW338.74 g/mol
LogP4.60
Rot. Bonds5

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

ethyl (Z)-2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate (PubChem CID 139075648) has the molecular formula C17H13ClF2O3 and a molecular weight of 338.74 g/mol. Its IUPAC name is ethyl (Z)-2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate
PubChem CID139075648
Molecular FormulaC17H13ClF2O3
Molecular Weight338.74 g/mol
Exact Mass338.05
IUPAC Nameethyl (Z)-2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate
SMILESCCOC(=O)/C(=C\Oc1cc(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/b16-10-
InChIKeyODAVRETXUCWCCQ-YBEGLDIGSA-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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Related Compounds

ethyl 2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate
CID 91293118
ethyl 2-(4-chlorophenyl)-3-piperazin-1-ylprop-2-enoate
CID 56625336
ethyl (Z)-2-(4-chlorophenyl)-3-(4-hydroxyanilino)prop-2-enoate
CID 25111015
lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
CID 173049773
ethyl (E)-2-[(3,5-difluorophenyl)methyl]-3-hydroxyprop-2-enoate
CID 10377061
(Z)-2-(4-chlorophenyl)-4-ethoxy-4-oxobut-2-enoic acid
CID 141256904
5-butylnonan-5-yl-[2-(4-chlorophenyl)-3-ethoxy-3-oxoprop-1-enyl]tin
CID 140969094
ethyl (E)-2-(4-methylphenyl)but-2-enoate
CID 88506230
ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(4-fluorophenyl)prop-2-enoate
CID 174683975
4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
CID 86594818
ethyl 3-hydroxy-2-(4-methylphenyl)prop-2-enoate
CID 71440543
ethyl 3-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)prop-2-enoate
CID 86633274

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate (CID 139075648) is ethyl (Z)-2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate is CCOC(=O)/C(=C\Oc1cc(F)cc(F)c1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (Z)-2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate?
The InChIKey is ODAVRETXUCWCCQ-YBEGLDIGSA-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/b16-10-.
What are the key properties of ethyl (Z)-2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate?
ethyl (Z)-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 (Z)-2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate is sourced from PubChem (CID 139075648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).