tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate

C37H41NO5 — CID 86604489

IUPACtert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(OC/C=C/COc3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C37H41NO5/c1-37(2,3)43-36(39)38-22-21-34(35(26-38)42-27-28-15-16-29-11-7-8-12-31(29)25-28)30-17-19-33(20-18-30)41-24-10-9-23-40-32-13-5-4-6-14-32/h4-20,25,34-35H,21-24,26-27H2,1-3H3/b10-9+
InChIKeyQOOALTXBDITSLJ-MDZDMXLPSA-N
MW579.74 g/mol
LogP8.16
Rot. Bonds10

About tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate

tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate (PubChem CID 86604489) has the molecular formula C37H41NO5 and a molecular weight of 579.74 g/mol. Its IUPAC name is tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate
PubChem CID86604489
Molecular FormulaC37H41NO5
Molecular Weight579.74 g/mol
Exact Mass579.30
IUPAC Nametert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(OC/C=C/COc3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C37H41NO5/c1-37(2,3)43-36(39)38-22-21-34(35(26-38)42-27-28-15-16-29-11-7-8-12-31(29)25-28)30-17-19-33(20-18-30)41-24-10-9-23-40-32-13-5-4-6-14-32/h4-20,25,34-35H,21-24,26-27H2,1-3H3/b10-9+
InChIKeyQOOALTXBDITSLJ-MDZDMXLPSA-N
XLogP8.16
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 54275954
tert-butyl 4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 139787592
tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 86604407
tert-butyl 4-(furan-3-yl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 69224292
tert-butyl 4-[4-[2-(furan-3-carbonyloxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22126969
tert-butyl 4-(6-methylsulfonyl-3-pyridinyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 139787611
tert-butyl (3R,4R)-4-[4-(3-hydroxypropoxy)phenyl]-3-(quinolin-7-ylmethoxy)piperidine-1-carboxylate
CID 57265518
benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 159062385
[3-(naphthalen-2-ylmethoxy)-4-(4-prop-2-enoxyphenyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174387666
tert-butyl 4-[4-[2-(3-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 54301673
tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 54514912

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate (CID 86604489) is tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(OC/C=C/COc3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1.
What is the InChIKey of tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate?
The InChIKey is QOOALTXBDITSLJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C37H41NO5/c1-37(2,3)43-36(39)38-22-21-34(35(26-38)42-27-28-15-16-29-11-7-8-12-31(29)25-28)30-17-19-33(20-18-30)41-24-10-9-23-40-32-13-5-4-6-14-32/h4-20,25,34-35H,21-24,26-27H2,1-3H3/b10-9+.
What are the key properties of tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate?
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 579.74 g/mol, XLogP of 8.16, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 86604489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).