[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

C20H19ClO6 — CID 8665483

IUPAC[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)c2ccc(OC)c(Cl)c2)cc(OC)c1
InChIInChI=1S/C20H19ClO6/c1-24-15-8-13(9-16(11-15)25-2)4-7-20(23)27-12-18(22)14-5-6-19(26-3)17(21)10-14/h4-11H,12H2,1-3H3/b7-4+
InChIKeyFIVWPBQVFYDAKK-QPJJXVBHSA-N
MW390.82 g/mol
LogP3.81
Rot. Bonds8

About [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 8665483) has the molecular formula C20H19ClO6 and a molecular weight of 390.82 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID8665483
Molecular FormulaC20H19ClO6
Molecular Weight390.82 g/mol
Exact Mass390.09
IUPAC Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)c2ccc(OC)c(Cl)c2)cc(OC)c1
InChIInChI=1S/C20H19ClO6/c1-24-15-8-13(9-16(11-15)25-2)4-7-20(23)27-12-18(22)14-5-6-19(26-3)17(21)10-14/h4-11H,12H2,1-3H3/b7-4+
InChIKeyFIVWPBQVFYDAKK-QPJJXVBHSA-N
XLogP3.81
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7628193
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8506078
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665141
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665728
[2-(4-chlorophenyl)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 3597568
[2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42983001
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
[2-(3-chlorophenyl)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 4990555
4-O-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7488857
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683916
[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2365432
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861134

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (CID 8665483) is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)c2ccc(OC)c(Cl)c2)cc(OC)c1.
What is the InChIKey of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is FIVWPBQVFYDAKK-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H19ClO6/c1-24-15-8-13(9-16(11-15)25-2)4-7-20(23)27-12-18(22)14-5-6-19(26-3)17(21)10-14/h4-11H,12H2,1-3H3/b7-4+.
What are the key properties of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 390.82 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8665483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).