methyl 2-[2-(2,6-dichlorophenyl)-2-oxoethyl]pent-4-enoate

C14H14Cl2O3 — CID 162067314

IUPACmethyl 2-[2-(2,6-dichlorophenyl)-2-oxoethyl]pent-4-enoate
SMILESC=CCC(CC(=O)c1c(Cl)cccc1Cl)C(=O)OC
InChIInChI=1S/C14H14Cl2O3/c1-3-5-9(14(18)19-2)8-12(17)13-10(15)6-4-7-11(13)16/h3-4,6-7,9H,1,5,8H2,2H3
InChIKeyZAPXHKJKNAMAAC-UHFFFAOYSA-N
MW301.17 g/mol
LogP3.93
Rot. Bonds6

About methyl 2-[2-(2,6-dichlorophenyl)-2-oxoethyl]pent-4-enoate

methyl 2-[2-(2,6-dichlorophenyl)-2-oxoethyl]pent-4-enoate (PubChem CID 162067314) has the molecular formula C14H14Cl2O3 and a molecular weight of 301.17 g/mol. Its IUPAC name is methyl 2-[2-(2,6-dichlorophenyl)-2-oxoethyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[2-(2,6-dichlorophenyl)-2-oxoethyl]pent-4-enoate
PubChem CID162067314
Molecular FormulaC14H14Cl2O3
Molecular Weight301.17 g/mol
Exact Mass300.03
IUPAC Namemethyl 2-[2-(2,6-dichlorophenyl)-2-oxoethyl]pent-4-enoate
SMILESC=CCC(CC(=O)c1c(Cl)cccc1Cl)C(=O)OC
InChIInChI=1S/C14H14Cl2O3/c1-3-5-9(14(18)19-2)8-12(17)13-10(15)6-4-7-11(13)16/h3-4,6-7,9H,1,5,8H2,2H3
InChIKeyZAPXHKJKNAMAAC-UHFFFAOYSA-N
XLogP3.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methoxycarbonyl 2-phenacylpent-4-enoate
CID 10731156
methyl (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-[pyridin-3-ylmethyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
CID 157410268
methyl (2S)-2-amino-3-[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]phenyl]propanoate
CID 157478198
methyl 2-[2-(2-chlorophenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobutanoate
CID 175442891
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 59665488
methyl 2-(2,4-dichlorophenyl)pent-4-enoate
CID 21499630
2-amino-N-[(2-chloro-6-methoxyphenyl)methyl]pent-4-enamide
CID 103292415
dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate
CID 103972399
methyl 3-[(2,6-dichlorobenzoyl)-methylamino]-2-methylpropanoate
CID 55008393
2-amino-1-(2,6-dimethoxyphenyl)pent-4-en-1-one
CID 116811614
methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate
CID 139970116
methyl 2-(nitromethyl)pent-4-enoate
CID 12936800

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,6-dichlorophenyl)-2-oxoethyl]pent-4-enoate?
The IUPAC name of methyl 2-[2-(2,6-dichlorophenyl)-2-oxoethyl]pent-4-enoate (CID 162067314) is methyl 2-[2-(2,6-dichlorophenyl)-2-oxoethyl]pent-4-enoate.
What is the SMILES notation for methyl 2-[2-(2,6-dichlorophenyl)-2-oxoethyl]pent-4-enoate?
The canonical SMILES for methyl 2-[2-(2,6-dichlorophenyl)-2-oxoethyl]pent-4-enoate is C=CCC(CC(=O)c1c(Cl)cccc1Cl)C(=O)OC.
What is the InChIKey of methyl 2-[2-(2,6-dichlorophenyl)-2-oxoethyl]pent-4-enoate?
The InChIKey is ZAPXHKJKNAMAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2O3/c1-3-5-9(14(18)19-2)8-12(17)13-10(15)6-4-7-11(13)16/h3-4,6-7,9H,1,5,8H2,2H3.
What are the key properties of methyl 2-[2-(2,6-dichlorophenyl)-2-oxoethyl]pent-4-enoate?
methyl 2-[2-(2,6-dichlorophenyl)-2-oxoethyl]pent-4-enoate has a molecular weight of 301.17 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,6-dichlorophenyl)-2-oxoethyl]pent-4-enoate is sourced from PubChem (CID 162067314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).