[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate

C19H16Cl2O5 — CID 3958807

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(C=CC(=O)OCC(=O)c2ccc(Cl)cc2Cl)c1OC
InChIInChI=1S/C19H16Cl2O5/c1-24-17-5-3-4-12(19(17)25-2)6-9-18(23)26-11-16(22)14-8-7-13(20)10-15(14)21/h3-10H,11H2,1-2H3
InChIKeySPWSSDRKRZDYEP-UHFFFAOYSA-N
MW395.24 g/mol
LogP4.45
Rot. Bonds7

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 3958807) has the molecular formula C19H16Cl2O5 and a molecular weight of 395.24 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID3958807
Molecular FormulaC19H16Cl2O5
Molecular Weight395.24 g/mol
Exact Mass394.04
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(C=CC(=O)OCC(=O)c2ccc(Cl)cc2Cl)c1OC
InChIInChI=1S/C19H16Cl2O5/c1-24-17-5-3-4-12(19(17)25-2)6-9-18(23)26-11-16(22)14-8-7-13(20)10-15(14)21/h3-10H,11H2,1-2H3
InChIKeySPWSSDRKRZDYEP-UHFFFAOYSA-N
XLogP4.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 54.45
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

[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2364886
(2,4-dichlorophenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845904
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8873088
2-[3-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid
CID 102464852
[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2416383
1-(2,4-dichlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54371850
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845974
(E)-1-(2,4-dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 46859145
(3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8873171
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7846010
(2-oxo-2-pyrrolidin-1-ylethyl) 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3472296
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8935775

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 3958807) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate is COc1cccc(C=CC(=O)OCC(=O)c2ccc(Cl)cc2Cl)c1OC.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is SPWSSDRKRZDYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2O5/c1-24-17-5-3-4-12(19(17)25-2)6-9-18(23)26-11-16(22)14-8-7-13(20)10-15(14)21/h3-10H,11H2,1-2H3.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 395.24 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3958807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).