methyl (2E,4Z)-6-(2,4-difluorophenyl)-2,3-dimethylhepta-2,4,6-trienoate

C16H16F2O2 — CID 130239312

IUPACmethyl (2E,4Z)-6-(2,4-difluorophenyl)-2,3-dimethylhepta-2,4,6-trienoate
SMILESC=C(/C=C\C(C)=C(/C)C(=O)OC)c1ccc(F)cc1F
InChIInChI=1S/C16H16F2O2/c1-10(12(3)16(19)20-4)5-6-11(2)14-8-7-13(17)9-15(14)18/h5-9H,2H2,1,3-4H3/b6-5-,12-10+
InChIKeyNLTJBFDYLDUGNZ-UDMPHVCXSA-N
MW278.30 g/mol
LogP4.04
Rot. Bonds4

About methyl (2E,4Z)-6-(2,4-difluorophenyl)-2,3-dimethylhepta-2,4,6-trienoate

methyl (2E,4Z)-6-(2,4-difluorophenyl)-2,3-dimethylhepta-2,4,6-trienoate (PubChem CID 130239312) has the molecular formula C16H16F2O2 and a molecular weight of 278.30 g/mol. Its IUPAC name is methyl (2E,4Z)-6-(2,4-difluorophenyl)-2,3-dimethylhepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-6-(2,4-difluorophenyl)-2,3-dimethylhepta-2,4,6-trienoate
PubChem CID130239312
Molecular FormulaC16H16F2O2
Molecular Weight278.30 g/mol
Exact Mass278.11
IUPAC Namemethyl (2E,4Z)-6-(2,4-difluorophenyl)-2,3-dimethylhepta-2,4,6-trienoate
SMILESC=C(/C=C\C(C)=C(/C)C(=O)OC)c1ccc(F)cc1F
InChIInChI=1S/C16H16F2O2/c1-10(12(3)16(19)20-4)5-6-11(2)14-8-7-13(17)9-15(14)18/h5-9H,2H2,1,3-4H3/b6-5-,12-10+
InChIKeyNLTJBFDYLDUGNZ-UDMPHVCXSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2,4-difluoro-N-(2-methylprop-2-enyl)benzamide
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1-but-1-en-2-yl-2,4-difluorobenzene
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[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl] formate
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methyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
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methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
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N-(5-bromo-2-methoxyphenyl)-2,4-difluorobenzamide
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carbamoyl 2,4-difluorobenzoate
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CID 22482372

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-6-(2,4-difluorophenyl)-2,3-dimethylhepta-2,4,6-trienoate?
The IUPAC name of methyl (2E,4Z)-6-(2,4-difluorophenyl)-2,3-dimethylhepta-2,4,6-trienoate (CID 130239312) is methyl (2E,4Z)-6-(2,4-difluorophenyl)-2,3-dimethylhepta-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4Z)-6-(2,4-difluorophenyl)-2,3-dimethylhepta-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4Z)-6-(2,4-difluorophenyl)-2,3-dimethylhepta-2,4,6-trienoate is C=C(/C=C\C(C)=C(/C)C(=O)OC)c1ccc(F)cc1F.
What is the InChIKey of methyl (2E,4Z)-6-(2,4-difluorophenyl)-2,3-dimethylhepta-2,4,6-trienoate?
The InChIKey is NLTJBFDYLDUGNZ-UDMPHVCXSA-N. The full InChI is InChI=1S/C16H16F2O2/c1-10(12(3)16(19)20-4)5-6-11(2)14-8-7-13(17)9-15(14)18/h5-9H,2H2,1,3-4H3/b6-5-,12-10+.
What are the key properties of methyl (2E,4Z)-6-(2,4-difluorophenyl)-2,3-dimethylhepta-2,4,6-trienoate?
methyl (2E,4Z)-6-(2,4-difluorophenyl)-2,3-dimethylhepta-2,4,6-trienoate has a molecular weight of 278.30 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-6-(2,4-difluorophenyl)-2,3-dimethylhepta-2,4,6-trienoate is sourced from PubChem (CID 130239312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).