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

C18H13F5O4 — CID 8604525

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCc2c(F)c(F)c(F)c(F)c2F)c(OC)c1
InChIInChI=1S/C18H13F5O4/c1-25-10-5-3-9(12(7-10)26-2)4-6-13(24)27-8-11-14(19)16(21)18(23)17(22)15(11)20/h3-7H,8H2,1-2H3/b6-4+
InChIKeyXVFOYOUMLUNJSA-GQCTYLIASA-N
MW388.29 g/mol
LogP4.16
Rot. Bonds6

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

(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 8604525) has the molecular formula C18H13F5O4 and a molecular weight of 388.29 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID8604525
Molecular FormulaC18H13F5O4
Molecular Weight388.29 g/mol
Exact Mass388.07
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCc2c(F)c(F)c(F)c(F)c2F)c(OC)c1
InChIInChI=1S/C18H13F5O4/c1-25-10-5-3-9(12(7-10)26-2)4-6-13(24)27-8-11-14(19)16(21)18(23)17(22)15(11)20/h3-7H,8H2,1-2H3/b6-4+
InChIKeyXVFOYOUMLUNJSA-GQCTYLIASA-N
XLogP4.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 54.16
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'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966303
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787979
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
(5-fluoro-2-methoxyphenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949466
ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604480
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2603030
1-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one
CID 175699870
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4541806
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654255
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 9286804
(2-chloroquinolin-3-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 40751210

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 8604525) is (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCc2c(F)c(F)c(F)c(F)c2F)c(OC)c1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is XVFOYOUMLUNJSA-GQCTYLIASA-N. The full InChI is InChI=1S/C18H13F5O4/c1-25-10-5-3-9(12(7-10)26-2)4-6-13(24)27-8-11-14(19)16(21)18(23)17(22)15(11)20/h3-7H,8H2,1-2H3/b6-4+.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 388.29 g/mol, XLogP of 4.16, 6 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-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8604525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).