2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]-1,3-dithian-2-yl]-1,3-dioxane

C27H30F4O3S2 — CID 20621768

IUPAC2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]-1,3-dithian-2-yl]-1,3-dioxane
SMILESC/C=C/CCC1CSC(C2COC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)OC2)SC1
InChIInChI=1S/C27H30F4O3S2/c1-3-5-6-7-16-14-35-27(36-15-16)17-12-33-26(34-13-17)20-9-8-18(22(28)24(20)30)19-10-11-21(32-4-2)25(31)23(19)29/h3,5,8-11,16-17,26-27H,4,6-7,12-15H2,1-2H3/b5-3+
InChIKeyWCMBCYQYXGPQKG-HWKANZROSA-N
MW542.66 g/mol
LogP7.75
Rot. Bonds8

About 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]-1,3-dithian-2-yl]-1,3-dioxane

2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]-1,3-dithian-2-yl]-1,3-dioxane (PubChem CID 20621768) has the molecular formula C27H30F4O3S2 and a molecular weight of 542.66 g/mol. Its IUPAC name is 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]-1,3-dithian-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]-1,3-dithian-2-yl]-1,3-dioxane
PubChem CID20621768
Molecular FormulaC27H30F4O3S2
Molecular Weight542.66 g/mol
Exact Mass542.16
IUPAC Name2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]-1,3-dithian-2-yl]-1,3-dioxane
SMILESC/C=C/CCC1CSC(C2COC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)OC2)SC1
InChIInChI=1S/C27H30F4O3S2/c1-3-5-6-7-16-14-35-27(36-15-16)17-12-33-26(34-13-17)20-9-8-18(22(28)24(20)30)19-10-11-21(32-4-2)25(31)23(19)29/h3,5,8-11,16-17,26-27H,4,6-7,12-15H2,1-2H3/b5-3+
InChIKeyWCMBCYQYXGPQKG-HWKANZROSA-N
XLogP7.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]-1,3-dithian-2-yl]-1,3-dioxane?
The IUPAC name of 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]-1,3-dithian-2-yl]-1,3-dioxane (CID 20621768) is 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]-1,3-dithian-2-yl]-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]-1,3-dithian-2-yl]-1,3-dioxane?
The canonical SMILES for 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]-1,3-dithian-2-yl]-1,3-dioxane is C/C=C/CCC1CSC(C2COC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)OC2)SC1.
What is the InChIKey of 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]-1,3-dithian-2-yl]-1,3-dioxane?
The InChIKey is WCMBCYQYXGPQKG-HWKANZROSA-N. The full InChI is InChI=1S/C27H30F4O3S2/c1-3-5-6-7-16-14-35-27(36-15-16)17-12-33-26(34-13-17)20-9-8-18(22(28)24(20)30)19-10-11-21(32-4-2)25(31)23(19)29/h3,5,8-11,16-17,26-27H,4,6-7,12-15H2,1-2H3/b5-3+.
What are the key properties of 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]-1,3-dithian-2-yl]-1,3-dioxane?
2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]-1,3-dithian-2-yl]-1,3-dioxane has a molecular weight of 542.66 g/mol, XLogP of 7.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[5-[(E)-pent-3-enyl]-1,3-dithian-2-yl]-1,3-dioxane is sourced from PubChem (CID 20621768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).