[5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl 4-ethenylbenzoate

C44H47NO7 — CID 70300324

IUPAC[5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCC2CNCC(OCc3cc(OC)c4ccccc4c3)C2c2ccc(OCCCOCc3ccccc3OC)cc2)cc1
InChIInChI=1S/C44H47NO7/c1-4-31-14-16-34(17-15-31)44(46)52-30-37-26-45-27-42(51-28-32-24-35-10-5-7-12-39(35)41(25-32)48-3)43(37)33-18-20-38(21-19-33)50-23-9-22-49-29-36-11-6-8-13-40(36)47-2/h4-8,10-21,24-25,37,42-43,45H,1,9,22-23,26-30H2,2-3H3
InChIKeyKETUSXBHLXBBGV-UHFFFAOYSA-N
MW701.86 g/mol
LogP8.23
Rot. Bonds17

About [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl 4-ethenylbenzoate

[5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl 4-ethenylbenzoate (PubChem CID 70300324) has the molecular formula C44H47NO7 and a molecular weight of 701.86 g/mol. Its IUPAC name is [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl 4-ethenylbenzoate.

Molecular Properties

Compound Name[5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl 4-ethenylbenzoate
PubChem CID70300324
Molecular FormulaC44H47NO7
Molecular Weight701.86 g/mol
Exact Mass701.34
IUPAC Name[5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCC2CNCC(OCc3cc(OC)c4ccccc4c3)C2c2ccc(OCCCOCc3ccccc3OC)cc2)cc1
InChIInChI=1S/C44H47NO7/c1-4-31-14-16-34(17-15-31)44(46)52-30-37-26-45-27-42(51-28-32-24-35-10-5-7-12-39(35)41(25-32)48-3)43(37)33-18-20-38(21-19-33)50-23-9-22-49-29-36-11-6-8-13-40(36)47-2/h4-8,10-21,24-25,37,42-43,45H,1,9,22-23,26-30H2,2-3H3
InChIKeyKETUSXBHLXBBGV-UHFFFAOYSA-N
XLogP8.23
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.86
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl 4-ethenylbenzoate?
The IUPAC name of [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl 4-ethenylbenzoate (CID 70300324) is [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl 4-ethenylbenzoate.
What is the SMILES notation for [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl 4-ethenylbenzoate?
The canonical SMILES for [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl 4-ethenylbenzoate is C=Cc1ccc(C(=O)OCC2CNCC(OCc3cc(OC)c4ccccc4c3)C2c2ccc(OCCCOCc3ccccc3OC)cc2)cc1.
What is the InChIKey of [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl 4-ethenylbenzoate?
The InChIKey is KETUSXBHLXBBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47NO7/c1-4-31-14-16-34(17-15-31)44(46)52-30-37-26-45-27-42(51-28-32-24-35-10-5-7-12-39(35)41(25-32)48-3)43(37)33-18-20-38(21-19-33)50-23-9-22-49-29-36-11-6-8-13-40(36)47-2/h4-8,10-21,24-25,37,42-43,45H,1,9,22-23,26-30H2,2-3H3.
What are the key properties of [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl 4-ethenylbenzoate?
[5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl 4-ethenylbenzoate has a molecular weight of 701.86 g/mol, XLogP of 8.23, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methyl 4-ethenylbenzoate is sourced from PubChem (CID 70300324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).