2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]phenyl]ethyl]-5-[(E)-prop-1-enyl]oxane

C30H30F4O2 — CID 58535779

IUPAC2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]phenyl]ethyl]-5-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(CCc2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)cc2)OC1
InChIInChI=1S/C30H30F4O2/c1-3-5-20-9-13-22(36-18-20)12-8-19-6-10-21(11-7-19)23-14-15-24(28(32)27(23)31)25-16-17-26(35-4-2)30(34)29(25)33/h3,5-7,10-11,14-17,20,22H,4,8-9,12-13,18H2,1-2H3/b5-3+
InChIKeyAKCVAZUEIVVXLS-HWKANZROSA-N
MW498.56 g/mol
LogP8.28
Rot. Bonds8

About 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]phenyl]ethyl]-5-[(E)-prop-1-enyl]oxane

2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]phenyl]ethyl]-5-[(E)-prop-1-enyl]oxane (PubChem CID 58535779) has the molecular formula C30H30F4O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]phenyl]ethyl]-5-[(E)-prop-1-enyl]oxane.

Molecular Properties

Compound Name2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]phenyl]ethyl]-5-[(E)-prop-1-enyl]oxane
PubChem CID58535779
Molecular FormulaC30H30F4O2
Molecular Weight498.56 g/mol
Exact Mass498.22
IUPAC Name2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]phenyl]ethyl]-5-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(CCc2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)cc2)OC1
InChIInChI=1S/C30H30F4O2/c1-3-5-20-9-13-22(36-18-20)12-8-19-6-10-21(11-7-19)23-14-15-24(28(32)27(23)31)25-16-17-26(35-4-2)30(34)29(25)33/h3,5-7,10-11,14-17,20,22H,4,8-9,12-13,18H2,1-2H3/b5-3+
InChIKeyAKCVAZUEIVVXLS-HWKANZROSA-N
XLogP8.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 58.28
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

2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]ethyl]-5-prop-1-enyloxane
CID 76815966
2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 58535468
2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-5-prop-1-enyloxane
CID 77344154
5-[(E)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethenyl]-2-pentyloxane
CID 67740503
1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607090
2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-[6-[(E)-prop-1-enyl]oxan-3-yl]oxane
CID 58535735
2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 67732599
2-[2-(4-ethenylphenyl)ethyl]-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane
CID 58535778
2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane
CID 77344030
1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylcyclohexyl)but-3-enyl]phenyl]benzene
CID 77417109
2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethyl]-5-methyloxane
CID 70866846
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane
CID 77344034

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]phenyl]ethyl]-5-[(E)-prop-1-enyl]oxane?
The IUPAC name of 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]phenyl]ethyl]-5-[(E)-prop-1-enyl]oxane (CID 58535779) is 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]phenyl]ethyl]-5-[(E)-prop-1-enyl]oxane.
What is the SMILES notation for 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]phenyl]ethyl]-5-[(E)-prop-1-enyl]oxane?
The canonical SMILES for 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]phenyl]ethyl]-5-[(E)-prop-1-enyl]oxane is C/C=C/C1CCC(CCc2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)cc2)OC1.
What is the InChIKey of 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]phenyl]ethyl]-5-[(E)-prop-1-enyl]oxane?
The InChIKey is AKCVAZUEIVVXLS-HWKANZROSA-N. The full InChI is InChI=1S/C30H30F4O2/c1-3-5-20-9-13-22(36-18-20)12-8-19-6-10-21(11-7-19)23-14-15-24(28(32)27(23)31)25-16-17-26(35-4-2)30(34)29(25)33/h3,5-7,10-11,14-17,20,22H,4,8-9,12-13,18H2,1-2H3/b5-3+.
What are the key properties of 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]phenyl]ethyl]-5-[(E)-prop-1-enyl]oxane?
2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]phenyl]ethyl]-5-[(E)-prop-1-enyl]oxane has a molecular weight of 498.56 g/mol, XLogP of 8.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]phenyl]ethyl]-5-[(E)-prop-1-enyl]oxane is sourced from PubChem (CID 58535779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).