4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate

C39H48NO7Si- — CID 22128128

IUPAC4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate
SMILESC[Si](C)(C)CCOCOc1ccc2cc(COC3CN(C(=O)[O-])CCC3c3ccc(OCCCOCc4ccccc4)cc3)ccc2c1
InChIInChI=1S/C39H49NO7Si/c1-48(2,3)23-22-44-29-47-36-17-14-33-24-31(10-11-34(33)25-36)28-46-38-26-40(39(41)42)19-18-37(38)32-12-15-35(16-13-32)45-21-7-20-43-27-30-8-5-4-6-9-30/h4-6,8-17,24-25,37-38H,7,18-23,26-29H2,1-3H3,(H,41,42)/p-1
InChIKeyAMSQCSRMNHTMAI-UHFFFAOYSA-M
MW670.90 g/mol
LogP7.23
Rot. Bonds17

About 4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate

4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate (PubChem CID 22128128) has the molecular formula C39H48NO7Si- and a molecular weight of 670.90 g/mol. Its IUPAC name is 4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Name4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate
PubChem CID22128128
Molecular FormulaC39H48NO7Si-
Molecular Weight670.90 g/mol
Exact Mass670.32
IUPAC Name4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate
SMILESC[Si](C)(C)CCOCOc1ccc2cc(COC3CN(C(=O)[O-])CCC3c3ccc(OCCCOCc4ccccc4)cc3)ccc2c1
InChIInChI=1S/C39H49NO7Si/c1-48(2,3)23-22-44-29-47-36-17-14-33-24-31(10-11-34(33)25-36)28-46-38-26-40(39(41)42)19-18-37(38)32-12-15-35(16-13-32)45-21-7-20-43-27-30-8-5-4-6-9-30/h4-6,8-17,24-25,37-38H,7,18-23,26-29H2,1-3H3,(H,41,42)/p-1
InChIKeyAMSQCSRMNHTMAI-UHFFFAOYSA-M
XLogP7.23
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.90
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylate
CID 22128190
3-[(8-hydroxynaphthalen-2-yl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22128644
4-[4-[3-(thiophen-2-ylmethoxy)propoxy]phenyl]-3-[[7-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylic acid
CID 22128839
3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22128195
4-[4-(3-phenylmethoxypropoxy)phenyl]-3-(1,2,3,4-tetrahydroquinolin-7-ylmethoxy)piperidine-1-carboxylate
CID 22128788
4-[4-[2-(pyridin-3-ylmethoxy)ethoxy]phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate
CID 22128786
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate
CID 22128353
3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22127405
4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22127382
4-[2-[methyl(3-phenylmethoxypropyl)amino]pyrimidin-5-yl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22128269
4-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22128440

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate?
The IUPAC name of 4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate (CID 22128128) is 4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for 4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for 4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate is C[Si](C)(C)CCOCOc1ccc2cc(COC3CN(C(=O)[O-])CCC3c3ccc(OCCCOCc4ccccc4)cc3)ccc2c1.
What is the InChIKey of 4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate?
The InChIKey is AMSQCSRMNHTMAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H49NO7Si/c1-48(2,3)23-22-44-29-47-36-17-14-33-24-31(10-11-34(33)25-36)28-46-38-26-40(39(41)42)19-18-37(38)32-12-15-35(16-13-32)45-21-7-20-43-27-30-8-5-4-6-9-30/h4-6,8-17,24-25,37-38H,7,18-23,26-29H2,1-3H3,(H,41,42)/p-1.
What are the key properties of 4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate?
4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 670.90 g/mol, XLogP of 7.23, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 22128128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).