tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate

C39H47NO8 — CID 91322053

IUPACtert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate
SMILESCOc1cccc(OCCCOc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3OCc3cc(OC)c4ccccc4c3OC)cc2)c1
InChIInChI=1S/C39H47NO8/c1-39(2,3)48-38(41)40-20-19-32(27-15-17-29(18-16-27)45-21-10-22-46-31-12-9-11-30(24-31)42-4)36(25-40)47-26-28-23-35(43-5)33-13-7-8-14-34(33)37(28)44-6/h7-9,11-18,23-24,32,36H,10,19-22,25-26H2,1-6H3
InChIKeyJADVOFUKVBBLAT-UHFFFAOYSA-N
MW657.80 g/mol
LogP8.02
Rot. Bonds13

About tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate

tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate (PubChem CID 91322053) has the molecular formula C39H47NO8 and a molecular weight of 657.80 g/mol. Its IUPAC name is tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate
PubChem CID91322053
Molecular FormulaC39H47NO8
Molecular Weight657.80 g/mol
Exact Mass657.33
IUPAC Nametert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate
SMILESCOc1cccc(OCCCOc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3OCc3cc(OC)c4ccccc4c3OC)cc2)c1
InChIInChI=1S/C39H47NO8/c1-39(2,3)48-38(41)40-20-19-32(27-15-17-29(18-16-27)45-21-10-22-46-31-12-9-11-30(24-31)42-4)36(25-40)47-26-28-23-35(43-5)33-13-7-8-14-34(33)37(28)44-6/h7-9,11-18,23-24,32,36H,10,19-22,25-26H2,1-6H3
InChIKeyJADVOFUKVBBLAT-UHFFFAOYSA-N
XLogP8.02
TPSA84.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.80
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-(4-phenylbut-3-enoxy)phenyl]piperidine-1-carboxylate
CID 54164264
3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate
CID 22127310
tert-butyl 3-[(1-methoxynaphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylate
CID 54214747
tert-butyl 3-[2-[2-(hydroxymethyl)phenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
CID 68501214
tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(1-methylbenzimidazol-4-yl)methoxy]piperidine-1-carboxylate
CID 68505774
3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate
CID 22128811
tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 54514912
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 86604407
tert-butyl 3-[[3-[(1-methoxy-4-oxopentan-3-yl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
CID 91405240
tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[2-(3-methylsulfonylpropyl)phenoxy]ethoxy]piperidine-1-carboxylate
CID 68503699
tert-butyl 3-[[2-[(5-methoxy-2-oxopentyl)amino]-4-methylphenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
CID 68503478

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate (CID 91322053) is tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate is COc1cccc(OCCCOc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3OCc3cc(OC)c4ccccc4c3OC)cc2)c1.
What is the InChIKey of tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate?
The InChIKey is JADVOFUKVBBLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47NO8/c1-39(2,3)48-38(41)40-20-19-32(27-15-17-29(18-16-27)45-21-10-22-46-31-12-9-11-30(24-31)42-4)36(25-40)47-26-28-23-35(43-5)33-13-7-8-14-34(33)37(28)44-6/h7-9,11-18,23-24,32,36H,10,19-22,25-26H2,1-6H3.
What are the key properties of tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate?
tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 657.80 g/mol, XLogP of 8.02, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 91322053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).