methyl 2,4-dichloro-3-[3-(dimethylamino)-2-methylprop-2-enoyl]benzoate

C14H15Cl2NO3 — CID 54569527

IUPACmethyl 2,4-dichloro-3-[3-(dimethylamino)-2-methylprop-2-enoyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(C(=O)C(C)=CN(C)C)c1Cl
InChIInChI=1S/C14H15Cl2NO3/c1-8(7-17(2)3)13(18)11-10(15)6-5-9(12(11)16)14(19)20-4/h5-7H,1-4H3
InChIKeyZWGLKWIVABZZLI-UHFFFAOYSA-N
MW316.18 g/mol
LogP3.43
Rot. Bonds4

About methyl 2,4-dichloro-3-[3-(dimethylamino)-2-methylprop-2-enoyl]benzoate

methyl 2,4-dichloro-3-[3-(dimethylamino)-2-methylprop-2-enoyl]benzoate (PubChem CID 54569527) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is methyl 2,4-dichloro-3-[3-(dimethylamino)-2-methylprop-2-enoyl]benzoate.

Molecular Properties

Compound Namemethyl 2,4-dichloro-3-[3-(dimethylamino)-2-methylprop-2-enoyl]benzoate
PubChem CID54569527
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Namemethyl 2,4-dichloro-3-[3-(dimethylamino)-2-methylprop-2-enoyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(C(=O)C(C)=CN(C)C)c1Cl
InChIInChI=1S/C14H15Cl2NO3/c1-8(7-17(2)3)13(18)11-10(15)6-5-9(12(11)16)14(19)20-4/h5-7H,1-4H3
InChIKeyZWGLKWIVABZZLI-UHFFFAOYSA-N
XLogP3.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,4-dichloro-3-(N-ethoxy-C-methylcarbonimidoyl)benzoate
CID 139786259
methyl 3-bromo-4-chloro-2-hydroxybenzoate
CID 171027268
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
methyl 3-(bromomethyl)-2,4-dichlorobenzoate
CID 15477480
methyl 2,3-dichloro-4-iodobenzoate
CID 134104394
methyl 4-chloro-2,3-diiodobenzoate
CID 131027106
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 3-bromo-4-chloro-2-cyanobenzoate
CID 130621239
methyl 2-chloro-5-[3-(dimethylamino)but-2-enoyl]benzoate
CID 170994670
methyl 2-chloro-4-hydroxy-3-methylbenzoate
CID 11820124
methyl 2,6-dichloro-3-methoxybenzoate
CID 72942143
methyl 3-chloro-2-hydroxy-4-methylbenzoate
CID 131421304

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dichloro-3-[3-(dimethylamino)-2-methylprop-2-enoyl]benzoate?
The IUPAC name of methyl 2,4-dichloro-3-[3-(dimethylamino)-2-methylprop-2-enoyl]benzoate (CID 54569527) is methyl 2,4-dichloro-3-[3-(dimethylamino)-2-methylprop-2-enoyl]benzoate.
What is the SMILES notation for methyl 2,4-dichloro-3-[3-(dimethylamino)-2-methylprop-2-enoyl]benzoate?
The canonical SMILES for methyl 2,4-dichloro-3-[3-(dimethylamino)-2-methylprop-2-enoyl]benzoate is COC(=O)c1ccc(Cl)c(C(=O)C(C)=CN(C)C)c1Cl.
What is the InChIKey of methyl 2,4-dichloro-3-[3-(dimethylamino)-2-methylprop-2-enoyl]benzoate?
The InChIKey is ZWGLKWIVABZZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-8(7-17(2)3)13(18)11-10(15)6-5-9(12(11)16)14(19)20-4/h5-7H,1-4H3.
What are the key properties of methyl 2,4-dichloro-3-[3-(dimethylamino)-2-methylprop-2-enoyl]benzoate?
methyl 2,4-dichloro-3-[3-(dimethylamino)-2-methylprop-2-enoyl]benzoate has a molecular weight of 316.18 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dichloro-3-[3-(dimethylamino)-2-methylprop-2-enoyl]benzoate is sourced from PubChem (CID 54569527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).