methyl 4-(3,5-dichlorophenyl)imino-4-methoxy-2-methylidenebutanoate

C13H13Cl2NO3 — CID 70505584

IUPACmethyl 4-(3,5-dichlorophenyl)imino-4-methoxy-2-methylidenebutanoate
SMILESC=C(C/C(=N/c1cc(Cl)cc(Cl)c1)OC)C(=O)OC
InChIInChI=1S/C13H13Cl2NO3/c1-8(13(17)19-3)4-12(18-2)16-11-6-9(14)5-10(15)7-11/h5-7H,1,4H2,2-3H3/b16-12-
InChIKeyZJDYDCIXBPSJRZ-VBKFSLOCSA-N
MW302.16 g/mol
LogP3.79
Rot. Bonds4

About methyl 4-(3,5-dichlorophenyl)imino-4-methoxy-2-methylidenebutanoate

methyl 4-(3,5-dichlorophenyl)imino-4-methoxy-2-methylidenebutanoate (PubChem CID 70505584) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is methyl 4-(3,5-dichlorophenyl)imino-4-methoxy-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl 4-(3,5-dichlorophenyl)imino-4-methoxy-2-methylidenebutanoate
PubChem CID70505584
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Namemethyl 4-(3,5-dichlorophenyl)imino-4-methoxy-2-methylidenebutanoate
SMILESC=C(C/C(=N/c1cc(Cl)cc(Cl)c1)OC)C(=O)OC
InChIInChI=1S/C13H13Cl2NO3/c1-8(13(17)19-3)4-12(18-2)16-11-6-9(14)5-10(15)7-11/h5-7H,1,4H2,2-3H3/b16-12-
InChIKeyZJDYDCIXBPSJRZ-VBKFSLOCSA-N
XLogP3.79
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 53.79
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dichlorophenyl)imino-4-methoxy-2-methylidenebutanoate?
The IUPAC name of methyl 4-(3,5-dichlorophenyl)imino-4-methoxy-2-methylidenebutanoate (CID 70505584) is methyl 4-(3,5-dichlorophenyl)imino-4-methoxy-2-methylidenebutanoate.
What is the SMILES notation for methyl 4-(3,5-dichlorophenyl)imino-4-methoxy-2-methylidenebutanoate?
The canonical SMILES for methyl 4-(3,5-dichlorophenyl)imino-4-methoxy-2-methylidenebutanoate is C=C(C/C(=N/c1cc(Cl)cc(Cl)c1)OC)C(=O)OC.
What is the InChIKey of methyl 4-(3,5-dichlorophenyl)imino-4-methoxy-2-methylidenebutanoate?
The InChIKey is ZJDYDCIXBPSJRZ-VBKFSLOCSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-8(13(17)19-3)4-12(18-2)16-11-6-9(14)5-10(15)7-11/h5-7H,1,4H2,2-3H3/b16-12-.
What are the key properties of methyl 4-(3,5-dichlorophenyl)imino-4-methoxy-2-methylidenebutanoate?
methyl 4-(3,5-dichlorophenyl)imino-4-methoxy-2-methylidenebutanoate has a molecular weight of 302.16 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-dichlorophenyl)imino-4-methoxy-2-methylidenebutanoate is sourced from PubChem (CID 70505584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).