6-[[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenoxy]methyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene

C26H29F3O2 — CID 71001359

IUPAC6-[[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenoxy]methyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene
SMILESCCCC1CCC2C(COc3ccc(-c4ccc(OCC)c(F)c4F)cc3F)=CCC12
InChIInChI=1S/C26H29F3O2/c1-3-5-16-6-9-20-18(7-10-19(16)20)15-31-23-12-8-17(14-22(23)27)21-11-13-24(30-4-2)26(29)25(21)28/h7-8,11-14,16,19-20H,3-6,9-10,15H2,1-2H3
InChIKeyMBFGWBWXYUDHFL-UHFFFAOYSA-N
MW430.51 g/mol
LogP7.32
Rot. Bonds8

About 6-[[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenoxy]methyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene

6-[[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenoxy]methyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene (PubChem CID 71001359) has the molecular formula C26H29F3O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 6-[[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenoxy]methyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene.

Molecular Properties

Compound Name6-[[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenoxy]methyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene
PubChem CID71001359
Molecular FormulaC26H29F3O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name6-[[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenoxy]methyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene
SMILESCCCC1CCC2C(COc3ccc(-c4ccc(OCC)c(F)c4F)cc3F)=CCC12
InChIInChI=1S/C26H29F3O2/c1-3-5-16-6-9-20-18(7-10-19(16)20)15-31-23-12-8-17(14-22(23)27)21-11-13-24(30-4-2)26(29)25(21)28/h7-8,11-14,16,19-20H,3-6,9-10,15H2,1-2H3
InChIKeyMBFGWBWXYUDHFL-UHFFFAOYSA-N
XLogP7.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 57.32
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

6-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene
CID 71001110
6-[[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxymethyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene
CID 71001296
1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene
CID 118191581
[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]methanol
CID 118188401
6-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-3-pentyl-1,2,3,3a,4,6a-hexahydropentalene
CID 71001161
3-[2-[4-(2,3-difluoro-4-methoxyphenyl)-2,3-difluorophenyl]ethyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene
CID 71001338
1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]benzene
CID 59609819
1-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 89178212
1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[(E)-2-(4-propylcyclohexen-1-yl)ethenyl]phenyl]phenyl]benzene
CID 67740444
[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl] cyclohexanecarboxylate
CID 141271545
1-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001176
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-propoxybenzene
CID 67731464

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenoxy]methyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene?
The IUPAC name of 6-[[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenoxy]methyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene (CID 71001359) is 6-[[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenoxy]methyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene.
What is the SMILES notation for 6-[[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenoxy]methyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene?
The canonical SMILES for 6-[[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenoxy]methyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene is CCCC1CCC2C(COc3ccc(-c4ccc(OCC)c(F)c4F)cc3F)=CCC12.
What is the InChIKey of 6-[[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenoxy]methyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene?
The InChIKey is MBFGWBWXYUDHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3O2/c1-3-5-16-6-9-20-18(7-10-19(16)20)15-31-23-12-8-17(14-22(23)27)21-11-13-24(30-4-2)26(29)25(21)28/h7-8,11-14,16,19-20H,3-6,9-10,15H2,1-2H3.
What are the key properties of 6-[[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenoxy]methyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene?
6-[[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenoxy]methyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene has a molecular weight of 430.51 g/mol, XLogP of 7.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenoxy]methyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene is sourced from PubChem (CID 71001359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).