6-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-3-iodo-2-methylidene-5-phenyl-3,4-dihydro-1H-pyridine;ethane

C22H22F4INO — CID 159605104

IUPAC6-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-3-iodo-2-methylidene-5-phenyl-3,4-dihydro-1H-pyridine;ethane
SMILESC=C1NC(c2c(F)cc(OCC(F)F)cc2F)=C(c2ccccc2)CC1I.CC
InChIInChI=1S/C20H16F4INO.C2H6/c1-11-17(25)9-14(12-5-3-2-4-6-12)20(26-11)19-15(21)7-13(8-16(19)22)27-10-18(23)24;1-2/h2-8,17-18,26H,1,9-10H2;1-2H3
InChIKeyMLZDTLJTDXFPJZ-UHFFFAOYSA-N
MW519.32 g/mol
LogP6.81
Rot. Bonds5

About 6-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-3-iodo-2-methylidene-5-phenyl-3,4-dihydro-1H-pyridine;ethane

6-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-3-iodo-2-methylidene-5-phenyl-3,4-dihydro-1H-pyridine;ethane (PubChem CID 159605104) has the molecular formula C22H22F4INO and a molecular weight of 519.32 g/mol. Its IUPAC name is 6-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-3-iodo-2-methylidene-5-phenyl-3,4-dihydro-1H-pyridine;ethane.

Molecular Properties

Compound Name6-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-3-iodo-2-methylidene-5-phenyl-3,4-dihydro-1H-pyridine;ethane
PubChem CID159605104
Molecular FormulaC22H22F4INO
Molecular Weight519.32 g/mol
Exact Mass519.07
IUPAC Name6-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-3-iodo-2-methylidene-5-phenyl-3,4-dihydro-1H-pyridine;ethane
SMILESC=C1NC(c2c(F)cc(OCC(F)F)cc2F)=C(c2ccccc2)CC1I.CC
InChIInChI=1S/C20H16F4INO.C2H6/c1-11-17(25)9-14(12-5-3-2-4-6-12)20(26-11)19-15(21)7-13(8-16(19)22)27-10-18(23)24;1-2/h2-8,17-18,26H,1,9-10H2;1-2H3
InChIKeyMLZDTLJTDXFPJZ-UHFFFAOYSA-N
XLogP6.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.32
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-3-iodo-2-methylidene-5-phenyl-3,4-dihydro-1H-pyridine;ethane?
The IUPAC name of 6-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-3-iodo-2-methylidene-5-phenyl-3,4-dihydro-1H-pyridine;ethane (CID 159605104) is 6-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-3-iodo-2-methylidene-5-phenyl-3,4-dihydro-1H-pyridine;ethane.
What is the SMILES notation for 6-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-3-iodo-2-methylidene-5-phenyl-3,4-dihydro-1H-pyridine;ethane?
The canonical SMILES for 6-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-3-iodo-2-methylidene-5-phenyl-3,4-dihydro-1H-pyridine;ethane is C=C1NC(c2c(F)cc(OCC(F)F)cc2F)=C(c2ccccc2)CC1I.CC.
What is the InChIKey of 6-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-3-iodo-2-methylidene-5-phenyl-3,4-dihydro-1H-pyridine;ethane?
The InChIKey is MLZDTLJTDXFPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4INO.C2H6/c1-11-17(25)9-14(12-5-3-2-4-6-12)20(26-11)19-15(21)7-13(8-16(19)22)27-10-18(23)24;1-2/h2-8,17-18,26H,1,9-10H2;1-2H3.
What are the key properties of 6-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-3-iodo-2-methylidene-5-phenyl-3,4-dihydro-1H-pyridine;ethane?
6-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-3-iodo-2-methylidene-5-phenyl-3,4-dihydro-1H-pyridine;ethane has a molecular weight of 519.32 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-3-iodo-2-methylidene-5-phenyl-3,4-dihydro-1H-pyridine;ethane is sourced from PubChem (CID 159605104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).