dimethyl 4-[(4-fluoro-2,6-dimethylphenyl)iminomethyl]pent-2-enedioate

C16H18FNO4 — CID 91361751

IUPACdimethyl 4-[(4-fluoro-2,6-dimethylphenyl)iminomethyl]pent-2-enedioate
SMILESCOC(=O)C=CC(/C=N/c1c(C)cc(F)cc1C)C(=O)OC
InChIInChI=1S/C16H18FNO4/c1-10-7-13(17)8-11(2)15(10)18-9-12(16(20)22-4)5-6-14(19)21-3/h5-9,12H,1-4H3/b6-5?,18-9+
InChIKeySHYSYLCLRCWHKQ-SUXPXGMTSA-N
MW307.32 g/mol
LogP2.66
Rot. Bonds5

About dimethyl 4-[(4-fluoro-2,6-dimethylphenyl)iminomethyl]pent-2-enedioate

dimethyl 4-[(4-fluoro-2,6-dimethylphenyl)iminomethyl]pent-2-enedioate (PubChem CID 91361751) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is dimethyl 4-[(4-fluoro-2,6-dimethylphenyl)iminomethyl]pent-2-enedioate.

Molecular Properties

Compound Namedimethyl 4-[(4-fluoro-2,6-dimethylphenyl)iminomethyl]pent-2-enedioate
PubChem CID91361751
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Namedimethyl 4-[(4-fluoro-2,6-dimethylphenyl)iminomethyl]pent-2-enedioate
SMILESCOC(=O)C=CC(/C=N/c1c(C)cc(F)cc1C)C(=O)OC
InChIInChI=1S/C16H18FNO4/c1-10-7-13(17)8-11(2)15(10)18-9-12(16(20)22-4)5-6-14(19)21-3/h5-9,12H,1-4H3/b6-5?,18-9+
InChIKeySHYSYLCLRCWHKQ-SUXPXGMTSA-N
XLogP2.66
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[(4-fluoro-2,6-dimethylphenyl)iminomethyl]pent-2-enedioate?
The IUPAC name of dimethyl 4-[(4-fluoro-2,6-dimethylphenyl)iminomethyl]pent-2-enedioate (CID 91361751) is dimethyl 4-[(4-fluoro-2,6-dimethylphenyl)iminomethyl]pent-2-enedioate.
What is the SMILES notation for dimethyl 4-[(4-fluoro-2,6-dimethylphenyl)iminomethyl]pent-2-enedioate?
The canonical SMILES for dimethyl 4-[(4-fluoro-2,6-dimethylphenyl)iminomethyl]pent-2-enedioate is COC(=O)C=CC(/C=N/c1c(C)cc(F)cc1C)C(=O)OC.
What is the InChIKey of dimethyl 4-[(4-fluoro-2,6-dimethylphenyl)iminomethyl]pent-2-enedioate?
The InChIKey is SHYSYLCLRCWHKQ-SUXPXGMTSA-N. The full InChI is InChI=1S/C16H18FNO4/c1-10-7-13(17)8-11(2)15(10)18-9-12(16(20)22-4)5-6-14(19)21-3/h5-9,12H,1-4H3/b6-5?,18-9+.
What are the key properties of dimethyl 4-[(4-fluoro-2,6-dimethylphenyl)iminomethyl]pent-2-enedioate?
dimethyl 4-[(4-fluoro-2,6-dimethylphenyl)iminomethyl]pent-2-enedioate has a molecular weight of 307.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[(4-fluoro-2,6-dimethylphenyl)iminomethyl]pent-2-enedioate is sourced from PubChem (CID 91361751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).