ethyl 6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]piperidin-1-yl]hexanoate

C27H37NO4 — CID 54367483

IUPACethyl 6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]piperidin-1-yl]hexanoate
SMILESCCOC(=O)CCCCCN1CCCCC1OCc1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H37NO4/c1-3-31-27(29)10-5-4-7-19-28-20-8-6-9-26(28)32-21-22-11-13-23(14-12-22)24-15-17-25(30-2)18-16-24/h11-18,26H,3-10,19-21H2,1-2H3
InChIKeyUQTTVERZTVIHIH-UHFFFAOYSA-N
MW439.60 g/mol
LogP5.81
Rot. Bonds12

About ethyl 6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]piperidin-1-yl]hexanoate

ethyl 6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]piperidin-1-yl]hexanoate (PubChem CID 54367483) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is ethyl 6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]piperidin-1-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]piperidin-1-yl]hexanoate
PubChem CID54367483
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Nameethyl 6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]piperidin-1-yl]hexanoate
SMILESCCOC(=O)CCCCCN1CCCCC1OCc1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H37NO4/c1-3-31-27(29)10-5-4-7-19-28-20-8-6-9-26(28)32-21-22-11-13-23(14-12-22)24-15-17-25(30-2)18-16-24/h11-18,26H,3-10,19-21H2,1-2H3
InChIKeyUQTTVERZTVIHIH-UHFFFAOYSA-N
XLogP5.81
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]piperidin-1-yl]hexanoate with MolForge

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Related Compounds

ethyl 3-[2-[[4-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]propanoate
CID 54512257
ethyl 4-[(2S)-2-[[4-(4-chlorophenyl)-2-pyridinyl]methoxy]piperidin-1-yl]butanoate
CID 142706801
ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560
ethyl 3-[(4-methoxyphenyl)methoxy]cyclobutane-1-carboxylate
CID 118050829
16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid
CID 58079476
ethyl 6-(2-propylpiperidin-1-yl)hexanoate
CID 83055887
ethane;(2S)-2-[(4-methoxyphenyl)methoxy]-1-methylpyrrolidine
CID 143473469
ethyl 6-[2-(2-oxopropyl)azepan-1-yl]hexanoate
CID 79540569
ethyl 6-[2-(2-hydroxypropyl)piperidin-1-yl]hexanoate
CID 114337967
ethyl 6-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]hexanoate
CID 114339082
(4-methoxyphenyl)methyl 3-cyclopropylpropanoate
CID 56995818
6-[(4-methoxyphenyl)methoxy]-6-oxohexane-1-sulfonic acid
CID 139989016

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]piperidin-1-yl]hexanoate?
The IUPAC name of ethyl 6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]piperidin-1-yl]hexanoate (CID 54367483) is ethyl 6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]piperidin-1-yl]hexanoate.
What is the SMILES notation for ethyl 6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]piperidin-1-yl]hexanoate?
The canonical SMILES for ethyl 6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]piperidin-1-yl]hexanoate is CCOC(=O)CCCCCN1CCCCC1OCc1ccc(-c2ccc(OC)cc2)cc1.
What is the InChIKey of ethyl 6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]piperidin-1-yl]hexanoate?
The InChIKey is UQTTVERZTVIHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO4/c1-3-31-27(29)10-5-4-7-19-28-20-8-6-9-26(28)32-21-22-11-13-23(14-12-22)24-15-17-25(30-2)18-16-24/h11-18,26H,3-10,19-21H2,1-2H3.
What are the key properties of ethyl 6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]piperidin-1-yl]hexanoate?
ethyl 6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]piperidin-1-yl]hexanoate has a molecular weight of 439.60 g/mol, XLogP of 5.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]piperidin-1-yl]hexanoate is sourced from PubChem (CID 54367483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).