ethyl (Z)-2-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3-phenylprop-2-enoate

C18H13F5O3 — CID 11068707

IUPACethyl (Z)-2-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccccc1)C(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H13F5O3/c1-2-26-18(25)10(8-9-6-4-3-5-7-9)17(24)11-12(19)14(21)16(23)15(22)13(11)20/h3-8,17,24H,2H2,1H3/b10-8-
InChIKeyJHIJAQUBOITRSB-NTMALXAHSA-N
MW372.29 g/mol
LogP4.06
Rot. Bonds5

About ethyl (Z)-2-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3-phenylprop-2-enoate

ethyl (Z)-2-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3-phenylprop-2-enoate (PubChem CID 11068707) has the molecular formula C18H13F5O3 and a molecular weight of 372.29 g/mol. Its IUPAC name is ethyl (Z)-2-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3-phenylprop-2-enoate
PubChem CID11068707
Molecular FormulaC18H13F5O3
Molecular Weight372.29 g/mol
Exact Mass372.08
IUPAC Nameethyl (Z)-2-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccccc1)C(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H13F5O3/c1-2-26-18(25)10(8-9-6-4-3-5-7-9)17(24)11-12(19)14(21)16(23)15(22)13(11)20/h3-8,17,24H,2H2,1H3/b10-8-
InChIKeyJHIJAQUBOITRSB-NTMALXAHSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-benzylidene-3-hydroxyhexanoate
CID 10422125
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl 2-phenoxy-3-phenylprop-2-enoate
CID 72829048
ethyl (E)-2-(diethylamino)-3-phenylprop-2-enoate
CID 6279814
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
ethyl (Z)-3-phenyl-2-trimethylstannylprop-2-enoate
CID 15881087
ethyl 2-methylsulfanyl-3-phenylprop-2-enoate
CID 71381071
triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate
CID 12021311
ethyl (E)-2-[hydroxy(phenyl)methyl]-3-(2-methoxyphenyl)prop-2-enoate
CID 46868667
ethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate
CID 12604139
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate
CID 101469468

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3-phenylprop-2-enoate?
The IUPAC name of ethyl (Z)-2-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3-phenylprop-2-enoate (CID 11068707) is ethyl (Z)-2-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3-phenylprop-2-enoate is CCOC(=O)/C(=C\c1ccccc1)C(O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethyl (Z)-2-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3-phenylprop-2-enoate?
The InChIKey is JHIJAQUBOITRSB-NTMALXAHSA-N. The full InChI is InChI=1S/C18H13F5O3/c1-2-26-18(25)10(8-9-6-4-3-5-7-9)17(24)11-12(19)14(21)16(23)15(22)13(11)20/h3-8,17,24H,2H2,1H3/b10-8-.
What are the key properties of ethyl (Z)-2-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3-phenylprop-2-enoate?
ethyl (Z)-2-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3-phenylprop-2-enoate has a molecular weight of 372.29 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[hydroxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 11068707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).