(3,4,5-trimethoxyphenyl)methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate

C19H18Cl2O5 — CID 9095597

IUPAC(3,4,5-trimethoxyphenyl)methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCOc1cc(COC(=O)/C=C/c2ccc(Cl)cc2Cl)cc(OC)c1OC
InChIInChI=1S/C19H18Cl2O5/c1-23-16-8-12(9-17(24-2)19(16)25-3)11-26-18(22)7-5-13-4-6-14(20)10-15(13)21/h4-10H,11H2,1-3H3/b7-5+
InChIKeyGARQPRIUGSSFQU-FNORWQNLSA-N
MW397.25 g/mol
LogP4.78
Rot. Bonds7

About (3,4,5-trimethoxyphenyl)methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate

(3,4,5-trimethoxyphenyl)methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 9095597) has the molecular formula C19H18Cl2O5 and a molecular weight of 397.25 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl)methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl)methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID9095597
Molecular FormulaC19H18Cl2O5
Molecular Weight397.25 g/mol
Exact Mass396.05
IUPAC Name(3,4,5-trimethoxyphenyl)methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCOc1cc(COC(=O)/C=C/c2ccc(Cl)cc2Cl)cc(OC)c1OC
InChIInChI=1S/C19H18Cl2O5/c1-23-16-8-12(9-17(24-2)19(16)25-3)11-26-18(22)7-5-13-4-6-14(20)10-15(13)21/h4-10H,11H2,1-3H3/b7-5+
InChIKeyGARQPRIUGSSFQU-FNORWQNLSA-N
XLogP4.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,4,5-trimethoxyphenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 9095561
(2,4-dichlorophenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845904
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
(3,4,5-trimethoxyphenyl)methyl 3-chlorobenzoate
CID 18150581
(2-chloro-6-fluorophenyl)methyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3610173
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3958807
[2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3493872
[2-(4-acetamidoanilino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867860
(3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7485964
(E)-3-(2,4-dichlorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]prop-2-enamide
CID 99996164
(3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8873171

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl)methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of (3,4,5-trimethoxyphenyl)methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 9095597) is (3,4,5-trimethoxyphenyl)methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl)methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for (3,4,5-trimethoxyphenyl)methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate is COc1cc(COC(=O)/C=C/c2ccc(Cl)cc2Cl)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl)methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is GARQPRIUGSSFQU-FNORWQNLSA-N. The full InChI is InChI=1S/C19H18Cl2O5/c1-23-16-8-12(9-17(24-2)19(16)25-3)11-26-18(22)7-5-13-4-6-14(20)10-15(13)21/h4-10H,11H2,1-3H3/b7-5+.
What are the key properties of (3,4,5-trimethoxyphenyl)methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
(3,4,5-trimethoxyphenyl)methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 397.25 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl)methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 9095597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).