[3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone

C23H27FN2O5 — CID 44582707

IUPAC[3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone
SMILESCOc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H27FN2O5/c1-30-23-20(3-2-4-21(23)31-16-12-24)22(27)18-10-14-25(15-11-18)13-9-17-5-7-19(8-6-17)26(28)29/h2-8,18H,9-16H2,1H3
InChIKeyVSDLSICGFMFZRC-UHFFFAOYSA-N
MW430.48 g/mol
LogP4.09
Rot. Bonds10

About [3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone

[3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone (PubChem CID 44582707) has the molecular formula C23H27FN2O5 and a molecular weight of 430.48 g/mol. Its IUPAC name is [3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone
PubChem CID44582707
Molecular FormulaC23H27FN2O5
Molecular Weight430.48 g/mol
Exact Mass430.19
IUPAC Name[3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone
SMILESCOc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H27FN2O5/c1-30-23-20(3-2-4-21(23)31-16-12-24)22(27)18-10-14-25(15-11-18)13-9-17-5-7-19(8-6-17)26(28)29/h2-8,18H,9-16H2,1H3
InChIKeyVSDLSICGFMFZRC-UHFFFAOYSA-N
XLogP4.09
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone?
The IUPAC name of [3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone (CID 44582707) is [3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone.
What is the SMILES notation for [3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone?
The canonical SMILES for [3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone is COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone?
The InChIKey is VSDLSICGFMFZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O5/c1-30-23-20(3-2-4-21(23)31-16-12-24)22(27)18-10-14-25(15-11-18)13-9-17-5-7-19(8-6-17)26(28)29/h2-8,18H,9-16H2,1H3.
What are the key properties of [3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone?
[3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone has a molecular weight of 430.48 g/mol, XLogP of 4.09, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone is sourced from PubChem (CID 44582707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).