methyl 3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]benzoate

C20H19ClO6 — CID 7757724

IUPACmethyl 3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)c1
InChIInChI=1S/C20H19ClO6/c1-24-17-11-13(10-16(21)19(17)25-2)7-8-18(22)27-12-14-5-4-6-15(9-14)20(23)26-3/h4-11H,12H2,1-3H3/b8-7+
InChIKeyFOPLPLBROYGWTB-BQYQJAHWSA-N
MW390.82 g/mol
LogP3.90
Rot. Bonds7

About methyl 3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]benzoate

methyl 3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]benzoate (PubChem CID 7757724) has the molecular formula C20H19ClO6 and a molecular weight of 390.82 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]benzoate
PubChem CID7757724
Molecular FormulaC20H19ClO6
Molecular Weight390.82 g/mol
Exact Mass390.09
IUPAC Namemethyl 3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)c1
InChIInChI=1S/C20H19ClO6/c1-24-17-11-13(10-16(21)19(17)25-2)7-8-18(22)27-12-14-5-4-6-15(9-14)20(23)26-3/h4-11H,12H2,1-3H3/b8-7+
InChIKeyFOPLPLBROYGWTB-BQYQJAHWSA-N
XLogP3.90
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]benzoate 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

methyl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]benzoate
CID 8675349
3-[[2-chloro-6-methoxy-4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]methyl]benzamide
CID 155779691
(2-fluorophenyl)methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757663
dimethyl 5-[[2-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 41070385
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757671
methyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate
CID 7924255
(2-ethoxyphenyl)methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757722
(3,4,5-trimethoxyphenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 9095561
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492877
(3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668773
3-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155779696
prop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684945

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]benzoate (CID 7757724) is methyl 3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]benzoate is COC(=O)c1cccc(COC(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)c1.
What is the InChIKey of methyl 3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]benzoate?
The InChIKey is FOPLPLBROYGWTB-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H19ClO6/c1-24-17-11-13(10-16(21)19(17)25-2)7-8-18(22)27-12-14-5-4-6-15(9-14)20(23)26-3/h4-11H,12H2,1-3H3/b8-7+.
What are the key properties of methyl 3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]benzoate?
methyl 3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]benzoate has a molecular weight of 390.82 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]benzoate is sourced from PubChem (CID 7757724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).