methyl 5-(2,6-dichlorophenyl)-2-(ethyliminomethyl)-3-oxopent-4-enoate

C15H15Cl2NO3 — CID 54101797

IUPACmethyl 5-(2,6-dichlorophenyl)-2-(ethyliminomethyl)-3-oxopent-4-enoate
SMILESCC/N=C/C(C(=O)C=Cc1c(Cl)cccc1Cl)C(=O)OC
InChIInChI=1S/C15H15Cl2NO3/c1-3-18-9-11(15(20)21-2)14(19)8-7-10-12(16)5-4-6-13(10)17/h4-9,11H,3H2,1-2H3/b8-7?,18-9+
InChIKeyNAZMFZFIXFWBBA-VDWAPFSXSA-N
MW328.20 g/mol
LogP3.46
Rot. Bonds6

About methyl 5-(2,6-dichlorophenyl)-2-(ethyliminomethyl)-3-oxopent-4-enoate

methyl 5-(2,6-dichlorophenyl)-2-(ethyliminomethyl)-3-oxopent-4-enoate (PubChem CID 54101797) has the molecular formula C15H15Cl2NO3 and a molecular weight of 328.20 g/mol. Its IUPAC name is methyl 5-(2,6-dichlorophenyl)-2-(ethyliminomethyl)-3-oxopent-4-enoate.

Molecular Properties

Compound Namemethyl 5-(2,6-dichlorophenyl)-2-(ethyliminomethyl)-3-oxopent-4-enoate
PubChem CID54101797
Molecular FormulaC15H15Cl2NO3
Molecular Weight328.20 g/mol
Exact Mass327.04
IUPAC Namemethyl 5-(2,6-dichlorophenyl)-2-(ethyliminomethyl)-3-oxopent-4-enoate
SMILESCC/N=C/C(C(=O)C=Cc1c(Cl)cccc1Cl)C(=O)OC
InChIInChI=1S/C15H15Cl2NO3/c1-3-18-9-11(15(20)21-2)14(19)8-7-10-12(16)5-4-6-13(10)17/h4-9,11H,3H2,1-2H3/b8-7?,18-9+
InChIKeyNAZMFZFIXFWBBA-VDWAPFSXSA-N
XLogP3.46
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-(2,6-dichlorophenyl)-2-(ethyliminomethyl)-3-oxopent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[4-(dimethylamino)-3-methylphenyl]-2-(ethyliminomethyl)-3-oxopent-4-enoate
CID 54214203
(Z)-1-(2,6-dichlorophenyl)-4-methylpent-1-en-3-one
CID 92531585
ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate
CID 2931083
(Z)-4-(2,6-dichlorophenyl)but-3-en-2-one
CID 42556106
3-(2,6-dichlorophenyl)-N-propylprop-2-enamide
CID 2930612
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate
CID 91755247
(2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid
CID 79023911
methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoate
CID 61011044
(E)-3-(2,6-dichlorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418447
methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate
CID 13045462
(E)-3-(2,6-dichlorophenyl)-N,N-bis(2-methylpropyl)prop-2-enamide
CID 6026974

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,6-dichlorophenyl)-2-(ethyliminomethyl)-3-oxopent-4-enoate?
The IUPAC name of methyl 5-(2,6-dichlorophenyl)-2-(ethyliminomethyl)-3-oxopent-4-enoate (CID 54101797) is methyl 5-(2,6-dichlorophenyl)-2-(ethyliminomethyl)-3-oxopent-4-enoate.
What is the SMILES notation for methyl 5-(2,6-dichlorophenyl)-2-(ethyliminomethyl)-3-oxopent-4-enoate?
The canonical SMILES for methyl 5-(2,6-dichlorophenyl)-2-(ethyliminomethyl)-3-oxopent-4-enoate is CC/N=C/C(C(=O)C=Cc1c(Cl)cccc1Cl)C(=O)OC.
What is the InChIKey of methyl 5-(2,6-dichlorophenyl)-2-(ethyliminomethyl)-3-oxopent-4-enoate?
The InChIKey is NAZMFZFIXFWBBA-VDWAPFSXSA-N. The full InChI is InChI=1S/C15H15Cl2NO3/c1-3-18-9-11(15(20)21-2)14(19)8-7-10-12(16)5-4-6-13(10)17/h4-9,11H,3H2,1-2H3/b8-7?,18-9+.
What are the key properties of methyl 5-(2,6-dichlorophenyl)-2-(ethyliminomethyl)-3-oxopent-4-enoate?
methyl 5-(2,6-dichlorophenyl)-2-(ethyliminomethyl)-3-oxopent-4-enoate has a molecular weight of 328.20 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,6-dichlorophenyl)-2-(ethyliminomethyl)-3-oxopent-4-enoate is sourced from PubChem (CID 54101797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).