2-(cyclopentylmethoxy)-7-ethoxy-1,8-difluorophenanthrene

C22H22F2O2 — CID 177267198

IUPAC2-(cyclopentylmethoxy)-7-ethoxy-1,8-difluorophenanthrene
SMILESCCOc1ccc2c(ccc3c(F)c(OCC4CCCC4)ccc32)c1F
InChIInChI=1S/C22H22F2O2/c1-2-25-19-11-9-15-16-10-12-20(26-13-14-5-3-4-6-14)22(24)18(16)8-7-17(15)21(19)23/h7-12,14H,2-6,13H2,1H3
InChIKeyAUYLUNFDGUPZAP-UHFFFAOYSA-N
MW356.41 g/mol
LogP6.24
Rot. Bonds5

About 2-(cyclopentylmethoxy)-7-ethoxy-1,8-difluorophenanthrene

2-(cyclopentylmethoxy)-7-ethoxy-1,8-difluorophenanthrene (PubChem CID 177267198) has the molecular formula C22H22F2O2 and a molecular weight of 356.41 g/mol. Its IUPAC name is 2-(cyclopentylmethoxy)-7-ethoxy-1,8-difluorophenanthrene.

Molecular Properties

Compound Name2-(cyclopentylmethoxy)-7-ethoxy-1,8-difluorophenanthrene
PubChem CID177267198
Molecular FormulaC22H22F2O2
Molecular Weight356.41 g/mol
Exact Mass356.16
IUPAC Name2-(cyclopentylmethoxy)-7-ethoxy-1,8-difluorophenanthrene
SMILESCCOc1ccc2c(ccc3c(F)c(OCC4CCCC4)ccc32)c1F
InChIInChI=1S/C22H22F2O2/c1-2-25-19-11-9-15-16-10-12-20(26-13-14-5-3-4-6-14)22(24)18(16)8-7-17(15)21(19)23/h7-12,14H,2-6,13H2,1H3
InChIKeyAUYLUNFDGUPZAP-UHFFFAOYSA-N
XLogP6.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.41
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopentylmethoxy)-4-ethoxy-3-fluoro-2-(trifluoromethoxy)benzene
CID 153282425
1-(cyclobutylmethoxy)-4-cyclopropyloxy-2,3-difluorobenzene
CID 153282322
3-butoxy-7-(cyclopentylmethoxy)-4,6-difluorodibenzofuran
CID 134454098
1-(cyclopentylmethoxy)-4-(cyclopropylmethyl)-2-fluoro-3-methylbenzene
CID 159362003
2-(cyclopentylmethoxy)-1,7,8-trifluorobiphenylene
CID 134473145
1-[(4-but-3-enylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene
CID 59203793
1-(cyclopropylmethoxy)-2,3-difluoro-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]benzene
CID 162428612
1-(bromomethyl)-4-cyclopentylcyclohexane;bis(1-[(4-cyclopentylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene);4-ethoxy-2,3-difluorophenol
CID 161097094
1-(cyclobutylmethoxy)-4-(2-cyclopentylethoxy)-3-fluoro-2-methylbenzene
CID 158334858
1-ethoxy-2,3-difluoro-4-[[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]methoxy]benzene
CID 154607154
3-(cyclopent-3-en-1-ylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene
CID 170293379
3-(cyclohexylmethoxy)-1,2,8-trifluoro-7-[(4-propylcyclohexyl)methoxy]biphenylene
CID 134473076

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethoxy)-7-ethoxy-1,8-difluorophenanthrene?
The IUPAC name of 2-(cyclopentylmethoxy)-7-ethoxy-1,8-difluorophenanthrene (CID 177267198) is 2-(cyclopentylmethoxy)-7-ethoxy-1,8-difluorophenanthrene.
What is the SMILES notation for 2-(cyclopentylmethoxy)-7-ethoxy-1,8-difluorophenanthrene?
The canonical SMILES for 2-(cyclopentylmethoxy)-7-ethoxy-1,8-difluorophenanthrene is CCOc1ccc2c(ccc3c(F)c(OCC4CCCC4)ccc32)c1F.
What is the InChIKey of 2-(cyclopentylmethoxy)-7-ethoxy-1,8-difluorophenanthrene?
The InChIKey is AUYLUNFDGUPZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2O2/c1-2-25-19-11-9-15-16-10-12-20(26-13-14-5-3-4-6-14)22(24)18(16)8-7-17(15)21(19)23/h7-12,14H,2-6,13H2,1H3.
What are the key properties of 2-(cyclopentylmethoxy)-7-ethoxy-1,8-difluorophenanthrene?
2-(cyclopentylmethoxy)-7-ethoxy-1,8-difluorophenanthrene has a molecular weight of 356.41 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethoxy)-7-ethoxy-1,8-difluorophenanthrene is sourced from PubChem (CID 177267198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).