prop-2-enyl 4-(4-chlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate

C17H18ClNO3 — CID 70505583

IUPACprop-2-enyl 4-(4-chlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate
SMILESC=CCOC(=O)C(=C)C/C(=N/c1ccc(Cl)cc1)OCC=C
InChIInChI=1S/C17H18ClNO3/c1-4-10-21-16(12-13(3)17(20)22-11-5-2)19-15-8-6-14(18)7-9-15/h4-9H,1-3,10-12H2/b19-16-
InChIKeySDLKFJZJNGXPQM-MNDPQUGUSA-N
MW319.79 g/mol
LogP4.25
Rot. Bonds8

About prop-2-enyl 4-(4-chlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate

prop-2-enyl 4-(4-chlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate (PubChem CID 70505583) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is prop-2-enyl 4-(4-chlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate.

Molecular Properties

Compound Nameprop-2-enyl 4-(4-chlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate
PubChem CID70505583
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Nameprop-2-enyl 4-(4-chlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate
SMILESC=CCOC(=O)C(=C)C/C(=N/c1ccc(Cl)cc1)OCC=C
InChIInChI=1S/C17H18ClNO3/c1-4-10-21-16(12-13(3)17(20)22-11-5-2)19-15-8-6-14(18)7-9-15/h4-9H,1-3,10-12H2/b19-16-
InChIKeySDLKFJZJNGXPQM-MNDPQUGUSA-N
XLogP4.25
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 54.25
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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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(4-chlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate?
The IUPAC name of prop-2-enyl 4-(4-chlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate (CID 70505583) is prop-2-enyl 4-(4-chlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate.
What is the SMILES notation for prop-2-enyl 4-(4-chlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate?
The canonical SMILES for prop-2-enyl 4-(4-chlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate is C=CCOC(=O)C(=C)C/C(=N/c1ccc(Cl)cc1)OCC=C.
What is the InChIKey of prop-2-enyl 4-(4-chlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate?
The InChIKey is SDLKFJZJNGXPQM-MNDPQUGUSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-4-10-21-16(12-13(3)17(20)22-11-5-2)19-15-8-6-14(18)7-9-15/h4-9H,1-3,10-12H2/b19-16-.
What are the key properties of prop-2-enyl 4-(4-chlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate?
prop-2-enyl 4-(4-chlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate has a molecular weight of 319.79 g/mol, XLogP of 4.25, 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-(4-chlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate is sourced from PubChem (CID 70505583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).