5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-3-fluorophenyl]-2-prop-1-enyloxane

C28H25F5O2 — CID 76816020

IUPAC5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-3-fluorophenyl]-2-prop-1-enyloxane
SMILESCC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)c(F)c2)CO1
InChIInChI=1S/C28H25F5O2/c1-3-5-18-8-6-17(15-35-18)16-7-9-19(23(29)14-16)20-10-11-21(26(31)25(20)30)22-12-13-24(34-4-2)28(33)27(22)32/h3,5,7,9-14,17-18H,4,6,8,15H2,1-2H3
InChIKeyYMOUAROORVNZKM-UHFFFAOYSA-N
MW488.50 g/mol
LogP7.95
Rot. Bonds6

About 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-3-fluorophenyl]-2-prop-1-enyloxane

5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-3-fluorophenyl]-2-prop-1-enyloxane (PubChem CID 76816020) has the molecular formula C28H25F5O2 and a molecular weight of 488.50 g/mol. Its IUPAC name is 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-3-fluorophenyl]-2-prop-1-enyloxane.

Molecular Properties

Compound Name5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-3-fluorophenyl]-2-prop-1-enyloxane
PubChem CID76816020
Molecular FormulaC28H25F5O2
Molecular Weight488.50 g/mol
Exact Mass488.18
IUPAC Name5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-3-fluorophenyl]-2-prop-1-enyloxane
SMILESCC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)c(F)c2)CO1
InChIInChI=1S/C28H25F5O2/c1-3-5-18-8-6-17(15-35-18)16-7-9-19(23(29)14-16)20-10-11-21(26(31)25(20)30)22-12-13-24(34-4-2)28(33)27(22)32/h3,5,7,9-14,17-18H,4,6,8,15H2,1-2H3
InChIKeyYMOUAROORVNZKM-UHFFFAOYSA-N
XLogP7.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-[(E)-prop-1-enyl]oxane
CID 126764951
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane
CID 58021282
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-prop-1-enyloxane
CID 91109331
5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane
CID 77344223
5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethyloxane
CID 126764859
5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane
CID 126764940
5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane
CID 126764872
2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane
CID 138459509
5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[(E)-3-fluoroprop-1-enyl]oxane
CID 118316643
5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-prop-1-enyloxane
CID 91046335
5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733267
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733232

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-3-fluorophenyl]-2-prop-1-enyloxane?
The IUPAC name of 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-3-fluorophenyl]-2-prop-1-enyloxane (CID 76816020) is 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-3-fluorophenyl]-2-prop-1-enyloxane.
What is the SMILES notation for 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-3-fluorophenyl]-2-prop-1-enyloxane?
The canonical SMILES for 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-3-fluorophenyl]-2-prop-1-enyloxane is CC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)c(F)c2)CO1.
What is the InChIKey of 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-3-fluorophenyl]-2-prop-1-enyloxane?
The InChIKey is YMOUAROORVNZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F5O2/c1-3-5-18-8-6-17(15-35-18)16-7-9-19(23(29)14-16)20-10-11-21(26(31)25(20)30)22-12-13-24(34-4-2)28(33)27(22)32/h3,5,7,9-14,17-18H,4,6,8,15H2,1-2H3.
What are the key properties of 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-3-fluorophenyl]-2-prop-1-enyloxane?
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-3-fluorophenyl]-2-prop-1-enyloxane has a molecular weight of 488.50 g/mol, XLogP of 7.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-3-fluorophenyl]-2-prop-1-enyloxane is sourced from PubChem (CID 76816020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).