methyl 2-(3,4-dichlorophenyl)-2-methylpent-4-enoate;methyl 2-(3,4-dichlorophenyl)propanoate

C23H24Cl4O4 — CID 162063253

IUPACmethyl 2-(3,4-dichlorophenyl)-2-methylpent-4-enoate;methyl 2-(3,4-dichlorophenyl)propanoate
SMILESC=CCC(C)(C(=O)OC)c1ccc(Cl)c(Cl)c1.COC(=O)C(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2O2.C10H10Cl2O2/c1-4-7-13(2,12(16)17-3)9-5-6-10(14)11(15)8-9;1-6(10(13)14-2)7-3-4-8(11)9(12)5-7/h4-6,8H,1,7H2,2-3H3;3-6H,1-2H3
InChIKeyZACSBBFMKOOKKZ-UHFFFAOYSA-N
MW506.25 g/mol
LogP7.27
Rot. Bonds6

About methyl 2-(3,4-dichlorophenyl)-2-methylpent-4-enoate;methyl 2-(3,4-dichlorophenyl)propanoate

methyl 2-(3,4-dichlorophenyl)-2-methylpent-4-enoate;methyl 2-(3,4-dichlorophenyl)propanoate (PubChem CID 162063253) has the molecular formula C23H24Cl4O4 and a molecular weight of 506.25 g/mol. Its IUPAC name is methyl 2-(3,4-dichlorophenyl)-2-methylpent-4-enoate;methyl 2-(3,4-dichlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(3,4-dichlorophenyl)-2-methylpent-4-enoate;methyl 2-(3,4-dichlorophenyl)propanoate
PubChem CID162063253
Molecular FormulaC23H24Cl4O4
Molecular Weight506.25 g/mol
Exact Mass504.04
IUPAC Namemethyl 2-(3,4-dichlorophenyl)-2-methylpent-4-enoate;methyl 2-(3,4-dichlorophenyl)propanoate
SMILESC=CCC(C)(C(=O)OC)c1ccc(Cl)c(Cl)c1.COC(=O)C(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2O2.C10H10Cl2O2/c1-4-7-13(2,12(16)17-3)9-5-6-10(14)11(15)8-9;1-6(10(13)14-2)7-3-4-8(11)9(12)5-7/h4-6,8H,1,7H2,2-3H3;3-6H,1-2H3
InChIKeyZACSBBFMKOOKKZ-UHFFFAOYSA-N
XLogP7.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.25
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoate
CID 135044392
methyl 2-(3,4-dichlorophenyl)propanoate
CID 11402033
(2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide
CID 67695534
methyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate
CID 160802839
methyl (2R)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311073
methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311074
methyl 2-(3-bromo-4-chlorophenyl)propanoate
CID 105426693
methyl 2-(4-methoxy-3-prop-2-enylphenyl)propanoate
CID 58973658
methyl 2-(3-chloro-4-methylsulfanylphenyl)propanoate
CID 70816255
ethyl 2-methyl-2-(4-methylphenyl)pent-4-enoate
CID 15139256
methyl (2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoate
CID 163934815
methyl 2-(3,4-dichlorophenyl)-4-oxobutanoate
CID 59856539

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dichlorophenyl)-2-methylpent-4-enoate;methyl 2-(3,4-dichlorophenyl)propanoate?
The IUPAC name of methyl 2-(3,4-dichlorophenyl)-2-methylpent-4-enoate;methyl 2-(3,4-dichlorophenyl)propanoate (CID 162063253) is methyl 2-(3,4-dichlorophenyl)-2-methylpent-4-enoate;methyl 2-(3,4-dichlorophenyl)propanoate.
What is the SMILES notation for methyl 2-(3,4-dichlorophenyl)-2-methylpent-4-enoate;methyl 2-(3,4-dichlorophenyl)propanoate?
The canonical SMILES for methyl 2-(3,4-dichlorophenyl)-2-methylpent-4-enoate;methyl 2-(3,4-dichlorophenyl)propanoate is C=CCC(C)(C(=O)OC)c1ccc(Cl)c(Cl)c1.COC(=O)C(C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-(3,4-dichlorophenyl)-2-methylpent-4-enoate;methyl 2-(3,4-dichlorophenyl)propanoate?
The InChIKey is ZACSBBFMKOOKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O2.C10H10Cl2O2/c1-4-7-13(2,12(16)17-3)9-5-6-10(14)11(15)8-9;1-6(10(13)14-2)7-3-4-8(11)9(12)5-7/h4-6,8H,1,7H2,2-3H3;3-6H,1-2H3.
What are the key properties of methyl 2-(3,4-dichlorophenyl)-2-methylpent-4-enoate;methyl 2-(3,4-dichlorophenyl)propanoate?
methyl 2-(3,4-dichlorophenyl)-2-methylpent-4-enoate;methyl 2-(3,4-dichlorophenyl)propanoate has a molecular weight of 506.25 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dichlorophenyl)-2-methylpent-4-enoate;methyl 2-(3,4-dichlorophenyl)propanoate is sourced from PubChem (CID 162063253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).