prop-2-enyl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate

C17H17Cl2NO3 — CID 70506126

IUPACprop-2-enyl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate
SMILESC=CCOC(=O)C(=C)C/C(=N/c1cc(Cl)cc(Cl)c1)OCC=C
InChIInChI=1S/C17H17Cl2NO3/c1-4-6-22-16(8-12(3)17(21)23-7-5-2)20-15-10-13(18)9-14(19)11-15/h4-5,9-11H,1-3,6-8H2/b20-16-
InChIKeyRELARPSEBMCNOE-SILNSSARSA-N
MW354.23 g/mol
LogP4.90
Rot. Bonds8

About prop-2-enyl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate

prop-2-enyl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate (PubChem CID 70506126) has the molecular formula C17H17Cl2NO3 and a molecular weight of 354.23 g/mol. Its IUPAC name is prop-2-enyl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate.

Molecular Properties

Compound Nameprop-2-enyl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate
PubChem CID70506126
Molecular FormulaC17H17Cl2NO3
Molecular Weight354.23 g/mol
Exact Mass353.06
IUPAC Nameprop-2-enyl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate
SMILESC=CCOC(=O)C(=C)C/C(=N/c1cc(Cl)cc(Cl)c1)OCC=C
InChIInChI=1S/C17H17Cl2NO3/c1-4-6-22-16(8-12(3)17(21)23-7-5-2)20-15-10-13(18)9-14(19)11-15/h4-5,9-11H,1-3,6-8H2/b20-16-
InChIKeyRELARPSEBMCNOE-SILNSSARSA-N
XLogP4.90
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-(3-chlorophenyl)iminobutanedioate
CID 53736917
Diethyl 2-(3,5-dichlorophenyl)iminobutanedioate
CID 54466387
Hexyl 4-(3,5-dichlorophenyl)imino-4-hexoxy-2-methylidenebutanoate
CID 70505240
Methyl 4-(3,4-dichlorophenyl)imino-4-methoxy-2-methylidenebutanoate
CID 70505261
Propan-2-yl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-propan-2-yloxybutanoate
CID 70505282
1-Aminoethyl 4-(1-aminoethoxy)-4-(4-chlorophenyl)imino-2-methylidenebutanoate
CID 70505353
Butyl 4-butoxy-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate
CID 70505521
Prop-2-enyl 4-(4-chlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate
CID 70505583
Methyl 4-(3,5-dichlorophenyl)imino-4-methoxy-2-methylidenebutanoate
CID 70505584
1-Aminoethyl 4-(1-aminoethoxy)-4-(3,5-dichlorophenyl)imino-2-methylidenebutanoate
CID 70505879
Diethyl 2-(3-chloro-2,4,5,6-tetradeuteriophenyl)iminobutanedioate
CID 140931092
Diethyl 2-(3-chloro-2,4,6-trideuteriophenyl)iminobutanedioate
CID 140931096

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate?
The IUPAC name of prop-2-enyl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate (CID 70506126) is prop-2-enyl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate.
What is the SMILES notation for prop-2-enyl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate?
The canonical SMILES for prop-2-enyl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate is C=CCOC(=O)C(=C)C/C(=N/c1cc(Cl)cc(Cl)c1)OCC=C.
What is the InChIKey of prop-2-enyl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate?
The InChIKey is RELARPSEBMCNOE-SILNSSARSA-N. The full InChI is InChI=1S/C17H17Cl2NO3/c1-4-6-22-16(8-12(3)17(21)23-7-5-2)20-15-10-13(18)9-14(19)11-15/h4-5,9-11H,1-3,6-8H2/b20-16-.
What are the key properties of prop-2-enyl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate?
prop-2-enyl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate has a molecular weight of 354.23 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate is sourced from PubChem (CID 70506126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).