methyl 2-[1-[3-[1-[4-(4-fluorophenyl)butoxy]pentyl]-5-methoxyphenyl]piperidin-2-yl]acetate

C30H42FNO4 — CID 19856500

IUPACmethyl 2-[1-[3-[1-[4-(4-fluorophenyl)butoxy]pentyl]-5-methoxyphenyl]piperidin-2-yl]acetate
SMILESCCCCC(OCCCCc1ccc(F)cc1)c1cc(OC)cc(N2CCCCC2CC(=O)OC)c1
InChIInChI=1S/C30H42FNO4/c1-4-5-12-29(36-18-9-7-10-23-13-15-25(31)16-14-23)24-19-27(21-28(20-24)34-2)32-17-8-6-11-26(32)22-30(33)35-3/h13-16,19-21,26,29H,4-12,17-18,22H2,1-3H3
InChIKeyOLWXNVOKLPJQTK-UHFFFAOYSA-N
MW499.67 g/mol
LogP7.03
Rot. Bonds14

About methyl 2-[1-[3-[1-[4-(4-fluorophenyl)butoxy]pentyl]-5-methoxyphenyl]piperidin-2-yl]acetate

methyl 2-[1-[3-[1-[4-(4-fluorophenyl)butoxy]pentyl]-5-methoxyphenyl]piperidin-2-yl]acetate (PubChem CID 19856500) has the molecular formula C30H42FNO4 and a molecular weight of 499.67 g/mol. Its IUPAC name is methyl 2-[1-[3-[1-[4-(4-fluorophenyl)butoxy]pentyl]-5-methoxyphenyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[3-[1-[4-(4-fluorophenyl)butoxy]pentyl]-5-methoxyphenyl]piperidin-2-yl]acetate
PubChem CID19856500
Molecular FormulaC30H42FNO4
Molecular Weight499.67 g/mol
Exact Mass499.31
IUPAC Namemethyl 2-[1-[3-[1-[4-(4-fluorophenyl)butoxy]pentyl]-5-methoxyphenyl]piperidin-2-yl]acetate
SMILESCCCCC(OCCCCc1ccc(F)cc1)c1cc(OC)cc(N2CCCCC2CC(=O)OC)c1
InChIInChI=1S/C30H42FNO4/c1-4-5-12-29(36-18-9-7-10-23-13-15-25(31)16-14-23)24-19-27(21-28(20-24)34-2)32-17-8-6-11-26(32)22-30(33)35-3/h13-16,19-21,26,29H,4-12,17-18,22H2,1-3H3
InChIKeyOLWXNVOKLPJQTK-UHFFFAOYSA-N
XLogP7.03
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.67
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-[1-[4-(4-fluorophenyl)butoxy]pentyl]-5-methoxyphenyl]piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[3-[1-[4-(4-fluorophenyl)butoxy]pentyl]-5-methoxyphenyl]piperidin-2-yl]acetate (CID 19856500) is methyl 2-[1-[3-[1-[4-(4-fluorophenyl)butoxy]pentyl]-5-methoxyphenyl]piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[3-[1-[4-(4-fluorophenyl)butoxy]pentyl]-5-methoxyphenyl]piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[3-[1-[4-(4-fluorophenyl)butoxy]pentyl]-5-methoxyphenyl]piperidin-2-yl]acetate is CCCCC(OCCCCc1ccc(F)cc1)c1cc(OC)cc(N2CCCCC2CC(=O)OC)c1.
What is the InChIKey of methyl 2-[1-[3-[1-[4-(4-fluorophenyl)butoxy]pentyl]-5-methoxyphenyl]piperidin-2-yl]acetate?
The InChIKey is OLWXNVOKLPJQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FNO4/c1-4-5-12-29(36-18-9-7-10-23-13-15-25(31)16-14-23)24-19-27(21-28(20-24)34-2)32-17-8-6-11-26(32)22-30(33)35-3/h13-16,19-21,26,29H,4-12,17-18,22H2,1-3H3.
What are the key properties of methyl 2-[1-[3-[1-[4-(4-fluorophenyl)butoxy]pentyl]-5-methoxyphenyl]piperidin-2-yl]acetate?
methyl 2-[1-[3-[1-[4-(4-fluorophenyl)butoxy]pentyl]-5-methoxyphenyl]piperidin-2-yl]acetate has a molecular weight of 499.67 g/mol, XLogP of 7.03, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-[1-[4-(4-fluorophenyl)butoxy]pentyl]-5-methoxyphenyl]piperidin-2-yl]acetate is sourced from PubChem (CID 19856500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).