3-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]-6-propyl-3,4-dihydro-2H-pyran

C28H28F2O2 — CID 118583660

IUPAC3-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]-6-propyl-3,4-dihydro-2H-pyran
SMILESCCCC1=CCC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)cc2)CO1
InChIInChI=1S/C28H28F2O2/c1-3-5-24-15-14-23(18-32-24)21-8-6-19(7-9-21)20-10-12-22(13-11-20)25-16-17-26(31-4-2)28(30)27(25)29/h6-13,15-17,23H,3-5,14,18H2,1-2H3
InChIKeyGNRASLGHUYNJAC-UHFFFAOYSA-N
MW434.53 g/mol
LogP7.89
Rot. Bonds7

About 3-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]-6-propyl-3,4-dihydro-2H-pyran

3-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]-6-propyl-3,4-dihydro-2H-pyran (PubChem CID 118583660) has the molecular formula C28H28F2O2 and a molecular weight of 434.53 g/mol. Its IUPAC name is 3-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]-6-propyl-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name3-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]-6-propyl-3,4-dihydro-2H-pyran
PubChem CID118583660
Molecular FormulaC28H28F2O2
Molecular Weight434.53 g/mol
Exact Mass434.21
IUPAC Name3-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]-6-propyl-3,4-dihydro-2H-pyran
SMILESCCCC1=CCC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)cc2)CO1
InChIInChI=1S/C28H28F2O2/c1-3-5-24-15-14-23(18-32-24)21-8-6-19(7-9-21)20-10-12-22(13-11-20)25-16-17-26(31-4-2)28(30)27(25)29/h6-13,15-17,23H,3-5,14,18H2,1-2H3
InChIKeyGNRASLGHUYNJAC-UHFFFAOYSA-N
XLogP7.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]-2,3-difluorophenyl]-6-propyl-3,4-dihydro-2H-pyran
CID 118583592
3-(4-ethoxy-3-fluorophenyl)-6-pentyl-3,4-dihydro-2H-pyran
CID 118583525
1-ethoxy-2,3-difluoro-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]benzene
CID 118965777
3-(4-ethoxy-2,3-difluorophenyl)-6-propyl-3,4-dihydro-2H-pyran;5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxan-2-ol
CID 158430810
4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexan-1-amine
CID 163615005
3-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-6-propyl-3,4-dihydro-2H-pyran
CID 118583572
2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 145449238
CID 67612605
CID 67612605
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]oxetane
CID 67957771
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-5-pentyl-3,6-dihydro-2H-pyran
CID 122480114
1-ethenyl-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 89178214
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane
CID 58021282

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]-6-propyl-3,4-dihydro-2H-pyran?
The IUPAC name of 3-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]-6-propyl-3,4-dihydro-2H-pyran (CID 118583660) is 3-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]-6-propyl-3,4-dihydro-2H-pyran.
What is the SMILES notation for 3-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]-6-propyl-3,4-dihydro-2H-pyran?
The canonical SMILES for 3-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]-6-propyl-3,4-dihydro-2H-pyran is CCCC1=CCC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)cc2)CO1.
What is the InChIKey of 3-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]-6-propyl-3,4-dihydro-2H-pyran?
The InChIKey is GNRASLGHUYNJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2O2/c1-3-5-24-15-14-23(18-32-24)21-8-6-19(7-9-21)20-10-12-22(13-11-20)25-16-17-26(31-4-2)28(30)27(25)29/h6-13,15-17,23H,3-5,14,18H2,1-2H3.
What are the key properties of 3-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]-6-propyl-3,4-dihydro-2H-pyran?
3-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]-6-propyl-3,4-dihydro-2H-pyran has a molecular weight of 434.53 g/mol, XLogP of 7.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]-6-propyl-3,4-dihydro-2H-pyran is sourced from PubChem (CID 118583660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).