[4-(2,3-difluoro-4-formyloxycyclohexyl)-2,6-difluorocyclohexyl] 2-methylprop-2-enoate;2-methylprop-1-ene

C21H30F4O4 — CID 143916973

IUPAC[4-(2,3-difluoro-4-formyloxycyclohexyl)-2,6-difluorocyclohexyl] 2-methylprop-2-enoate;2-methylprop-1-ene
SMILESC=C(C)C.C=C(C)C(=O)OC1C(F)CC(C2CCC(OC=O)C(F)C2F)CC1F
InChIInChI=1S/C17H22F4O4.C4H8/c1-8(2)17(23)25-16-11(18)5-9(6-12(16)19)10-3-4-13(24-7-22)15(21)14(10)20;1-4(2)3/h7,9-16H,1,3-6H2,2H3;1H2,2-3H3
InChIKeyAXEASJFLMYBHMN-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.77
Rot. Bonds5

About [4-(2,3-difluoro-4-formyloxycyclohexyl)-2,6-difluorocyclohexyl] 2-methylprop-2-enoate;2-methylprop-1-ene

[4-(2,3-difluoro-4-formyloxycyclohexyl)-2,6-difluorocyclohexyl] 2-methylprop-2-enoate;2-methylprop-1-ene (PubChem CID 143916973) has the molecular formula C21H30F4O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is [4-(2,3-difluoro-4-formyloxycyclohexyl)-2,6-difluorocyclohexyl] 2-methylprop-2-enoate;2-methylprop-1-ene.

Molecular Properties

Compound Name[4-(2,3-difluoro-4-formyloxycyclohexyl)-2,6-difluorocyclohexyl] 2-methylprop-2-enoate;2-methylprop-1-ene
PubChem CID143916973
Molecular FormulaC21H30F4O4
Molecular Weight422.46 g/mol
Exact Mass422.21
IUPAC Name[4-(2,3-difluoro-4-formyloxycyclohexyl)-2,6-difluorocyclohexyl] 2-methylprop-2-enoate;2-methylprop-1-ene
SMILESC=C(C)C.C=C(C)C(=O)OC1C(F)CC(C2CCC(OC=O)C(F)C2F)CC1F
InChIInChI=1S/C17H22F4O4.C4H8/c1-8(2)17(23)25-16-11(18)5-9(6-12(16)19)10-3-4-13(24-7-22)15(21)14(10)20;1-4(2)3/h7,9-16H,1,3-6H2,2H3;1H2,2-3H3
InChIKeyAXEASJFLMYBHMN-UHFFFAOYSA-N
XLogP4.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 [4-(2,3-difluoro-4-formyloxycyclohexyl)-2,6-difluorocyclohexyl] 2-methylprop-2-enoate;2-methylprop-1-ene?
The IUPAC name of [4-(2,3-difluoro-4-formyloxycyclohexyl)-2,6-difluorocyclohexyl] 2-methylprop-2-enoate;2-methylprop-1-ene (CID 143916973) is [4-(2,3-difluoro-4-formyloxycyclohexyl)-2,6-difluorocyclohexyl] 2-methylprop-2-enoate;2-methylprop-1-ene.
What is the SMILES notation for [4-(2,3-difluoro-4-formyloxycyclohexyl)-2,6-difluorocyclohexyl] 2-methylprop-2-enoate;2-methylprop-1-ene?
The canonical SMILES for [4-(2,3-difluoro-4-formyloxycyclohexyl)-2,6-difluorocyclohexyl] 2-methylprop-2-enoate;2-methylprop-1-ene is C=C(C)C.C=C(C)C(=O)OC1C(F)CC(C2CCC(OC=O)C(F)C2F)CC1F.
What is the InChIKey of [4-(2,3-difluoro-4-formyloxycyclohexyl)-2,6-difluorocyclohexyl] 2-methylprop-2-enoate;2-methylprop-1-ene?
The InChIKey is AXEASJFLMYBHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4O4.C4H8/c1-8(2)17(23)25-16-11(18)5-9(6-12(16)19)10-3-4-13(24-7-22)15(21)14(10)20;1-4(2)3/h7,9-16H,1,3-6H2,2H3;1H2,2-3H3.
What are the key properties of [4-(2,3-difluoro-4-formyloxycyclohexyl)-2,6-difluorocyclohexyl] 2-methylprop-2-enoate;2-methylprop-1-ene?
[4-(2,3-difluoro-4-formyloxycyclohexyl)-2,6-difluorocyclohexyl] 2-methylprop-2-enoate;2-methylprop-1-ene has a molecular weight of 422.46 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-difluoro-4-formyloxycyclohexyl)-2,6-difluorocyclohexyl] 2-methylprop-2-enoate;2-methylprop-1-ene is sourced from PubChem (CID 143916973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).