[8-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-yl] hydrogen carbonate

C24H26FNO4 — CID 175577795

IUPAC[8-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2c(c1)C(c1ccc(OC3CCN(CCCF)C3)cc1)=CCC2
InChIInChI=1S/C24H26FNO4/c25-12-2-13-26-14-11-21(16-26)29-19-8-5-18(6-9-19)22-4-1-3-17-7-10-20(15-23(17)22)30-24(27)28/h4-10,15,21H,1-3,11-14,16H2,(H,27,28)
InChIKeyDGJCPKXSNLFRLO-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.93
Rot. Bonds7

About [8-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-yl] hydrogen carbonate

[8-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-yl] hydrogen carbonate (PubChem CID 175577795) has the molecular formula C24H26FNO4 and a molecular weight of 411.47 g/mol. Its IUPAC name is [8-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[8-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-yl] hydrogen carbonate
PubChem CID175577795
Molecular FormulaC24H26FNO4
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Name[8-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2c(c1)C(c1ccc(OC3CCN(CCCF)C3)cc1)=CCC2
InChIInChI=1S/C24H26FNO4/c25-12-2-13-26-14-11-21(16-26)29-19-8-5-18(6-9-19)22-4-1-3-17-7-10-20(15-23(17)22)30-24(27)28/h4-10,15,21H,1-3,11-14,16H2,(H,27,28)
InChIKeyDGJCPKXSNLFRLO-UHFFFAOYSA-N
XLogP4.93
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-yl] hydrogen carbonate?
The IUPAC name of [8-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-yl] hydrogen carbonate (CID 175577795) is [8-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-yl] hydrogen carbonate.
What is the SMILES notation for [8-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-yl] hydrogen carbonate?
The canonical SMILES for [8-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-yl] hydrogen carbonate is O=C(O)Oc1ccc2c(c1)C(c1ccc(OC3CCN(CCCF)C3)cc1)=CCC2.
What is the InChIKey of [8-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-yl] hydrogen carbonate?
The InChIKey is DGJCPKXSNLFRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO4/c25-12-2-13-26-14-11-21(16-26)29-19-8-5-18(6-9-19)22-4-1-3-17-7-10-20(15-23(17)22)30-24(27)28/h4-10,15,21H,1-3,11-14,16H2,(H,27,28).
What are the key properties of [8-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-yl] hydrogen carbonate?
[8-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-yl] hydrogen carbonate has a molecular weight of 411.47 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-5,6-dihydronaphthalen-2-yl] hydrogen carbonate is sourced from PubChem (CID 175577795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).