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

C19H18Cl2O5 — CID 9095561

IUPAC(3,4,5-trimethoxyphenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCOc1cc(COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C19H18Cl2O5/c1-23-16-9-13(10-17(24-2)19(16)25-3)11-26-18(22)7-5-12-4-6-14(20)15(21)8-12/h4-10H,11H2,1-3H3/b7-5+
InChIKeyHCSCXHWKBPKHJM-FNORWQNLSA-N
MW397.25 g/mol
LogP4.78
Rot. Bonds7

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

(3,4,5-trimethoxyphenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 9095561) 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-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID9095561
Molecular FormulaC19H18Cl2O5
Molecular Weight397.25 g/mol
Exact Mass396.05
IUPAC Name(3,4,5-trimethoxyphenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCOc1cc(COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C19H18Cl2O5/c1-23-16-9-13(10-17(24-2)19(16)25-3)11-26-18(22)7-5-12-4-6-14(20)15(21)8-12/h4-10H,11H2,1-3H3/b7-5+
InChIKeyHCSCXHWKBPKHJM-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-(2,4-dichlorophenyl)prop-2-enoate
CID 9095597
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
methyl 3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]benzoate
CID 7757724
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
(3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668773
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 55321283
(2,6-dichlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2370953
(3-cyanophenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 24558024
(4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534321
(2-fluorophenyl)methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757663
methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684816
(4-hydroxy-3-methoxyphenyl)methyl (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 90287738

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of (3,4,5-trimethoxyphenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 9095561) is (3,4,5-trimethoxyphenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for (3,4,5-trimethoxyphenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate is COc1cc(COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is HCSCXHWKBPKHJM-FNORWQNLSA-N. The full InChI is InChI=1S/C19H18Cl2O5/c1-23-16-9-13(10-17(24-2)19(16)25-3)11-26-18(22)7-5-12-4-6-14(20)15(21)8-12/h4-10H,11H2,1-3H3/b7-5+.
What are the key properties of (3,4,5-trimethoxyphenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
(3,4,5-trimethoxyphenyl)methyl (E)-3-(3,4-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-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 9095561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).