methyl (E)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enoate

C12H13Cl2NO2 — CID 127255917

IUPACmethyl (E)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enoate
SMILESCOC(=O)/C(=C/N(C)C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO2/c1-15(2)7-10(12(16)17-3)9-5-4-8(13)6-11(9)14/h4-7H,1-3H3/b10-7+
InChIKeyYEOQGAYSULFKNP-JXMROGBWSA-N
MW274.15 g/mol
LogP3.07
Rot. Bonds3

About methyl (E)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enoate

methyl (E)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enoate (PubChem CID 127255917) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is methyl (E)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enoate
PubChem CID127255917
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Namemethyl (E)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enoate
SMILESCOC(=O)/C(=C/N(C)C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO2/c1-15(2)7-10(12(16)17-3)9-5-4-8(13)6-11(9)14/h4-7H,1-3H3/b10-7+
InChIKeyYEOQGAYSULFKNP-JXMROGBWSA-N
XLogP3.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 67019924
2-(2,4-dichlorophenyl)-3-(dimethylamino)-1-pyrazol-1-ylprop-2-en-1-one
CID 70207812
ethyl 2-(4-bromo-2-chlorophenyl)-3-(dimethylamino)prop-2-enoate
CID 67387329
ethyl N-[(E)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N-(ethoxycarbonylamino)carbamate
CID 137368673
methyl (Z)-3-(dimethylamino)-2-(2-ethyl-4-isocyanophenyl)prop-2-enoate
CID 168846358
5-chloro-1-[(Z)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]pyridin-2-one
CID 22142428
methyl (E)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 58952572
methyl (Z)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 67271124
methyl (Z)-2-[(2-chlorobenzoyl)amino]-3-(dimethylamino)prop-2-enoate
CID 10540901
2-(2H-benzotriazol-4-yl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 69311210
1-(2,4-dichlorophenyl)(214C)ethanone
CID 10750217
methyl 6-(2,4-dichlorophenyl)-6-oxohexanoate
CID 146009606

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enoate?
The IUPAC name of methyl (E)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enoate (CID 127255917) is methyl (E)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for methyl (E)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enoate is COC(=O)/C(=C/N(C)C)c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl (E)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enoate?
The InChIKey is YEOQGAYSULFKNP-JXMROGBWSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c1-15(2)7-10(12(16)17-3)9-5-4-8(13)6-11(9)14/h4-7H,1-3H3/b10-7+.
What are the key properties of methyl (E)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enoate?
methyl (E)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enoate has a molecular weight of 274.15 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 127255917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).