4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethoxymethyl]cyclohexa-2,4-dien-1-ol

C22H27F2NO3 — CID 166907106

IUPAC4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethoxymethyl]cyclohexa-2,4-dien-1-ol
SMILESOC1C=CC(COCCN2C[C@H]3CC(Oc4ccc(F)c(F)c4)C[C@H]3C2)=CC1
InChIInChI=1S/C22H27F2NO3/c23-21-6-5-19(11-22(21)24)28-20-9-16-12-25(13-17(16)10-20)7-8-27-14-15-1-3-18(26)4-2-15/h1-3,5-6,11,16-18,20,26H,4,7-10,12-14H2/t16-,17+,18?,20?
InChIKeyLZMUMNUVUMDSGS-ZVBHREPYSA-N
MW391.46 g/mol
LogP3.32
Rot. Bonds7

About 4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethoxymethyl]cyclohexa-2,4-dien-1-ol

4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethoxymethyl]cyclohexa-2,4-dien-1-ol (PubChem CID 166907106) has the molecular formula C22H27F2NO3 and a molecular weight of 391.46 g/mol. Its IUPAC name is 4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethoxymethyl]cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethoxymethyl]cyclohexa-2,4-dien-1-ol
PubChem CID166907106
Molecular FormulaC22H27F2NO3
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethoxymethyl]cyclohexa-2,4-dien-1-ol
SMILESOC1C=CC(COCCN2C[C@H]3CC(Oc4ccc(F)c(F)c4)C[C@H]3C2)=CC1
InChIInChI=1S/C22H27F2NO3/c23-21-6-5-19(11-22(21)24)28-20-9-16-12-25(13-17(16)10-20)7-8-27-14-15-1-3-18(26)4-2-15/h1-3,5-6,11,16-18,20,26H,4,7-10,12-14H2/t16-,17+,18?,20?
InChIKeyLZMUMNUVUMDSGS-ZVBHREPYSA-N
XLogP3.32
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethoxymethyl]cyclohexa-2,4-dien-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethoxymethyl]cyclohexa-2,4-dien-1-ol?
The IUPAC name of 4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethoxymethyl]cyclohexa-2,4-dien-1-ol (CID 166907106) is 4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethoxymethyl]cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethoxymethyl]cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethoxymethyl]cyclohexa-2,4-dien-1-ol is OC1C=CC(COCCN2C[C@H]3CC(Oc4ccc(F)c(F)c4)C[C@H]3C2)=CC1.
What is the InChIKey of 4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethoxymethyl]cyclohexa-2,4-dien-1-ol?
The InChIKey is LZMUMNUVUMDSGS-ZVBHREPYSA-N. The full InChI is InChI=1S/C22H27F2NO3/c23-21-6-5-19(11-22(21)24)28-20-9-16-12-25(13-17(16)10-20)7-8-27-14-15-1-3-18(26)4-2-15/h1-3,5-6,11,16-18,20,26H,4,7-10,12-14H2/t16-,17+,18?,20?.
What are the key properties of 4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethoxymethyl]cyclohexa-2,4-dien-1-ol?
4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethoxymethyl]cyclohexa-2,4-dien-1-ol has a molecular weight of 391.46 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethoxymethyl]cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 166907106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).