2-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-5-(4-propylcyclohexyl)-3,6-dihydro-2H-pyran

C23H30F4O3 — CID 122480222

IUPAC2-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-5-(4-propylcyclohexyl)-3,6-dihydro-2H-pyran
SMILESCCCC1CCC(C2=CCC(C(F)(F)Oc3ccc(OCC)c(F)c3F)OC2)CC1
InChIInChI=1S/C23H30F4O3/c1-3-5-15-6-8-16(9-7-15)17-10-13-20(29-14-17)23(26,27)30-19-12-11-18(28-4-2)21(24)22(19)25/h10-12,15-16,20H,3-9,13-14H2,1-2H3
InChIKeyDQUJWHBBYJKNHD-UHFFFAOYSA-N
MW430.48 g/mol
LogP6.66
Rot. Bonds8

About 2-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-5-(4-propylcyclohexyl)-3,6-dihydro-2H-pyran

2-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-5-(4-propylcyclohexyl)-3,6-dihydro-2H-pyran (PubChem CID 122480222) has the molecular formula C23H30F4O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-5-(4-propylcyclohexyl)-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name2-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-5-(4-propylcyclohexyl)-3,6-dihydro-2H-pyran
PubChem CID122480222
Molecular FormulaC23H30F4O3
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC Name2-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-5-(4-propylcyclohexyl)-3,6-dihydro-2H-pyran
SMILESCCCC1CCC(C2=CCC(C(F)(F)Oc3ccc(OCC)c(F)c3F)OC2)CC1
InChIInChI=1S/C23H30F4O3/c1-3-5-15-6-8-16(9-7-15)17-10-13-20(29-14-17)23(26,27)30-19-12-11-18(28-4-2)21(24)22(19)25/h10-12,15-16,20H,3-9,13-14H2,1-2H3
InChIKeyDQUJWHBBYJKNHD-UHFFFAOYSA-N
XLogP6.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(7-ethoxy-1,8,9,9-tetrafluorofluoren-2-yl)-5-(4-propylcyclohexyl)-3,6-dihydro-2H-pyran
CID 122480098
1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 18352363
1-ethoxy-2,3-difluoro-4-[[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]methoxy]benzene
CID 154607154
1-ethoxy-2-ethyl-3-fluoro-4-(4-propylcyclohexyl)benzene
CID 118312086
1-ethoxy-2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)benzene
CID 58953172
1-[1,1-difluoro-3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]propoxy]-4-ethoxy-2,3-difluorobenzene
CID 59049009
1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 134477175
1-ethoxy-4-[[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-2,3-difluorobenzene
CID 21353205
5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxane
CID 20581932
1-ethoxy-2,3-difluoro-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]benzene
CID 118965777
3-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-pentylcyclohexyl)-3,4-dihydro-2H-pyran
CID 118583578
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-5-(4-propylcyclohexyl)-3,6-dihydro-2H-pyran?
The IUPAC name of 2-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-5-(4-propylcyclohexyl)-3,6-dihydro-2H-pyran (CID 122480222) is 2-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-5-(4-propylcyclohexyl)-3,6-dihydro-2H-pyran.
What is the SMILES notation for 2-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-5-(4-propylcyclohexyl)-3,6-dihydro-2H-pyran?
The canonical SMILES for 2-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-5-(4-propylcyclohexyl)-3,6-dihydro-2H-pyran is CCCC1CCC(C2=CCC(C(F)(F)Oc3ccc(OCC)c(F)c3F)OC2)CC1.
What is the InChIKey of 2-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-5-(4-propylcyclohexyl)-3,6-dihydro-2H-pyran?
The InChIKey is DQUJWHBBYJKNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F4O3/c1-3-5-15-6-8-16(9-7-15)17-10-13-20(29-14-17)23(26,27)30-19-12-11-18(28-4-2)21(24)22(19)25/h10-12,15-16,20H,3-9,13-14H2,1-2H3.
What are the key properties of 2-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-5-(4-propylcyclohexyl)-3,6-dihydro-2H-pyran?
2-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-5-(4-propylcyclohexyl)-3,6-dihydro-2H-pyran has a molecular weight of 430.48 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-5-(4-propylcyclohexyl)-3,6-dihydro-2H-pyran is sourced from PubChem (CID 122480222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).