methyl 2-[(4S,6R)-6-[(E)-3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C28H32F2O4 — CID 15265819

IUPACmethyl 2-[(4S,6R)-6-[(E)-3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H](/C=C/C(=C(c2ccc(F)cc2)c2ccc(F)cc2)C(C)C)OC(C)(C)O1
InChIInChI=1S/C28H32F2O4/c1-18(2)25(15-14-23-16-24(17-26(31)32-5)34-28(3,4)33-23)27(19-6-10-21(29)11-7-19)20-8-12-22(30)13-9-20/h6-15,18,23-24H,16-17H2,1-5H3/b15-14+/t23-,24-/m0/s1
InChIKeyPVGRQDSRAHIAKP-YNBDVOJHSA-N
MW470.56 g/mol
LogP6.45
Rot. Bonds7

About methyl 2-[(4S,6R)-6-[(E)-3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

methyl 2-[(4S,6R)-6-[(E)-3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 15265819) has the molecular formula C28H32F2O4 and a molecular weight of 470.56 g/mol. Its IUPAC name is methyl 2-[(4S,6R)-6-[(E)-3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4S,6R)-6-[(E)-3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID15265819
Molecular FormulaC28H32F2O4
Molecular Weight470.56 g/mol
Exact Mass470.23
IUPAC Namemethyl 2-[(4S,6R)-6-[(E)-3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H](/C=C/C(=C(c2ccc(F)cc2)c2ccc(F)cc2)C(C)C)OC(C)(C)O1
InChIInChI=1S/C28H32F2O4/c1-18(2)25(15-14-23-16-24(17-26(31)32-5)34-28(3,4)33-23)27(19-6-10-21(29)11-7-19)20-8-12-22(30)13-9-20/h6-15,18,23-24H,16-17H2,1-5H3/b15-14+/t23-,24-/m0/s1
InChIKeyPVGRQDSRAHIAKP-YNBDVOJHSA-N
XLogP6.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.56
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S,6R)-6-[(E)-3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of methyl 2-[(4S,6R)-6-[(E)-3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 15265819) is methyl 2-[(4S,6R)-6-[(E)-3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4S,6R)-6-[(E)-3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for methyl 2-[(4S,6R)-6-[(E)-3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is COC(=O)C[C@@H]1C[C@H](/C=C/C(=C(c2ccc(F)cc2)c2ccc(F)cc2)C(C)C)OC(C)(C)O1.
What is the InChIKey of methyl 2-[(4S,6R)-6-[(E)-3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is PVGRQDSRAHIAKP-YNBDVOJHSA-N. The full InChI is InChI=1S/C28H32F2O4/c1-18(2)25(15-14-23-16-24(17-26(31)32-5)34-28(3,4)33-23)27(19-6-10-21(29)11-7-19)20-8-12-22(30)13-9-20/h6-15,18,23-24H,16-17H2,1-5H3/b15-14+/t23-,24-/m0/s1.
What are the key properties of methyl 2-[(4S,6R)-6-[(E)-3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
methyl 2-[(4S,6R)-6-[(E)-3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 470.56 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S,6R)-6-[(E)-3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 15265819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).