(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

C19H15F5O4 — CID 7654255

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc1OC
InChIInChI=1S/C19H15F5O4/c1-3-27-12-6-4-10(8-13(12)26-2)5-7-14(25)28-9-11-15(20)17(22)19(24)18(23)16(11)21/h4-8H,3,9H2,1-2H3/b7-5+
InChIKeyBLMFFURGIXKDGX-FNORWQNLSA-N
MW402.32 g/mol
LogP4.55
Rot. Bonds7

About (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 7654255) has the molecular formula C19H15F5O4 and a molecular weight of 402.32 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID7654255
Molecular FormulaC19H15F5O4
Molecular Weight402.32 g/mol
Exact Mass402.09
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc1OC
InChIInChI=1S/C19H15F5O4/c1-3-27-12-6-4-10(8-13(12)26-2)5-7-14(25)28-9-11-15(20)17(22)19(24)18(23)16(11)21/h4-8H,3,9H2,1-2H3/b7-5+
InChIKeyBLMFFURGIXKDGX-FNORWQNLSA-N
XLogP4.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966303
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7653890
methyl 5-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 7654003
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253521
(2,6-dichlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2370953
ethyl (Z)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 92908749
quinolin-8-ylmethyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 24577220
(1E,6E)-1-(4-ethoxy-3-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 176896377
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253446
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 55310214

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (CID 7654255) is (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc1OC.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is BLMFFURGIXKDGX-FNORWQNLSA-N. The full InChI is InChI=1S/C19H15F5O4/c1-3-27-12-6-4-10(8-13(12)26-2)5-7-14(25)28-9-11-15(20)17(22)19(24)18(23)16(11)21/h4-8H,3,9H2,1-2H3/b7-5+.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 402.32 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7654255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).