2-formyloxypropan-2-yl (E,4Z)-4-[(4,4-difluorocyclohexyl)hydrazinylidene]-2-methylbut-2-enoate

C15H22F2N2O4 — CID 174307574

IUPAC2-formyloxypropan-2-yl (E,4Z)-4-[(4,4-difluorocyclohexyl)hydrazinylidene]-2-methylbut-2-enoate
SMILESC/C(=C\C=N/NC1CCC(F)(F)CC1)C(=O)OC(C)(C)OC=O
InChIInChI=1S/C15H22F2N2O4/c1-11(13(21)23-14(2,3)22-10-20)6-9-18-19-12-4-7-15(16,17)8-5-12/h6,9-10,12,19H,4-5,7-8H2,1-3H3/b11-6+,18-9-
InChIKeyLXXXFWGBHKEZLO-JAHBTAHESA-N
MW332.35 g/mol
LogP2.54
Rot. Bonds7

About 2-formyloxypropan-2-yl (E,4Z)-4-[(4,4-difluorocyclohexyl)hydrazinylidene]-2-methylbut-2-enoate

2-formyloxypropan-2-yl (E,4Z)-4-[(4,4-difluorocyclohexyl)hydrazinylidene]-2-methylbut-2-enoate (PubChem CID 174307574) has the molecular formula C15H22F2N2O4 and a molecular weight of 332.35 g/mol. Its IUPAC name is 2-formyloxypropan-2-yl (E,4Z)-4-[(4,4-difluorocyclohexyl)hydrazinylidene]-2-methylbut-2-enoate.

Molecular Properties

Compound Name2-formyloxypropan-2-yl (E,4Z)-4-[(4,4-difluorocyclohexyl)hydrazinylidene]-2-methylbut-2-enoate
PubChem CID174307574
Molecular FormulaC15H22F2N2O4
Molecular Weight332.35 g/mol
Exact Mass332.15
IUPAC Name2-formyloxypropan-2-yl (E,4Z)-4-[(4,4-difluorocyclohexyl)hydrazinylidene]-2-methylbut-2-enoate
SMILESC/C(=C\C=N/NC1CCC(F)(F)CC1)C(=O)OC(C)(C)OC=O
InChIInChI=1S/C15H22F2N2O4/c1-11(13(21)23-14(2,3)22-10-20)6-9-18-19-12-4-7-15(16,17)8-5-12/h6,9-10,12,19H,4-5,7-8H2,1-3H3/b11-6+,18-9-
InChIKeyLXXXFWGBHKEZLO-JAHBTAHESA-N
XLogP2.54
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-formyloxypropan-2-yl (E,4Z)-4-[(4,4-difluorocyclohexyl)hydrazinylidene]-2-methylbut-2-enoate?
The IUPAC name of 2-formyloxypropan-2-yl (E,4Z)-4-[(4,4-difluorocyclohexyl)hydrazinylidene]-2-methylbut-2-enoate (CID 174307574) is 2-formyloxypropan-2-yl (E,4Z)-4-[(4,4-difluorocyclohexyl)hydrazinylidene]-2-methylbut-2-enoate.
What is the SMILES notation for 2-formyloxypropan-2-yl (E,4Z)-4-[(4,4-difluorocyclohexyl)hydrazinylidene]-2-methylbut-2-enoate?
The canonical SMILES for 2-formyloxypropan-2-yl (E,4Z)-4-[(4,4-difluorocyclohexyl)hydrazinylidene]-2-methylbut-2-enoate is C/C(=C\C=N/NC1CCC(F)(F)CC1)C(=O)OC(C)(C)OC=O.
What is the InChIKey of 2-formyloxypropan-2-yl (E,4Z)-4-[(4,4-difluorocyclohexyl)hydrazinylidene]-2-methylbut-2-enoate?
The InChIKey is LXXXFWGBHKEZLO-JAHBTAHESA-N. The full InChI is InChI=1S/C15H22F2N2O4/c1-11(13(21)23-14(2,3)22-10-20)6-9-18-19-12-4-7-15(16,17)8-5-12/h6,9-10,12,19H,4-5,7-8H2,1-3H3/b11-6+,18-9-.
What are the key properties of 2-formyloxypropan-2-yl (E,4Z)-4-[(4,4-difluorocyclohexyl)hydrazinylidene]-2-methylbut-2-enoate?
2-formyloxypropan-2-yl (E,4Z)-4-[(4,4-difluorocyclohexyl)hydrazinylidene]-2-methylbut-2-enoate has a molecular weight of 332.35 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyloxypropan-2-yl (E,4Z)-4-[(4,4-difluorocyclohexyl)hydrazinylidene]-2-methylbut-2-enoate is sourced from PubChem (CID 174307574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).