tert-butyl formate;2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-1-phenylethanone

C35H39NO5 — CID 174398005

IUPACtert-butyl formate;2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-1-phenylethanone
SMILESCC(C)(C)OC=O.O=C(COc1ccc(C2CCNCC2OCc2ccc3ccccc3c2)cc1)c1ccccc1
InChIInChI=1S/C30H29NO3.C5H10O2/c32-29(25-7-2-1-3-8-25)21-33-27-14-12-24(13-15-27)28-16-17-31-19-30(28)34-20-22-10-11-23-6-4-5-9-26(23)18-22;1-5(2,3)7-4-6/h1-15,18,28,30-31H,16-17,19-21H2;4H,1-3H3
InChIKeyPSANEFLAFJOWON-UHFFFAOYSA-N
MW553.70 g/mol
LogP6.72
Rot. Bonds9

About tert-butyl formate;2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-1-phenylethanone

tert-butyl formate;2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-1-phenylethanone (PubChem CID 174398005) has the molecular formula C35H39NO5 and a molecular weight of 553.70 g/mol. Its IUPAC name is tert-butyl formate;2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-1-phenylethanone.

Molecular Properties

Compound Nametert-butyl formate;2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-1-phenylethanone
PubChem CID174398005
Molecular FormulaC35H39NO5
Molecular Weight553.70 g/mol
Exact Mass553.28
IUPAC Nametert-butyl formate;2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-1-phenylethanone
SMILESCC(C)(C)OC=O.O=C(COc1ccc(C2CCNCC2OCc2ccc3ccccc3c2)cc1)c1ccccc1
InChIInChI=1S/C30H29NO3.C5H10O2/c32-29(25-7-2-1-3-8-25)21-33-27-14-12-24(13-15-27)28-16-17-31-19-30(28)34-20-22-10-11-23-6-4-5-9-26(23)18-22;1-5(2,3)7-4-6/h1-15,18,28,30-31H,16-17,19-21H2;4H,1-3H3
InChIKeyPSANEFLAFJOWON-UHFFFAOYSA-N
XLogP6.72
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl formate;[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methanol
CID 174435135
phenacyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetate;2,2,2-trifluoroacetic acid
CID 159327738
ethyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]acetate;2,2,2-trifluoroacetic acid
CID 159894696
2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetic acid
CID 22127042
4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]-N-(3-oxo-3-phenylpropyl)benzamide
CID 22126678
[(E)-3-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]prop-2-enyl] benzoate
CID 22127492
1-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol;2,2,2-trifluoroacetic acid
CID 22128680
4-[4-[3-(4-methylphenoxy)propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
CID 140989345
2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethyl 4-hydroxybenzoate
CID 22127458
methyl 3-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]benzoate
CID 54453046
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine
CID 22128244
(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
CID 100967467

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-1-phenylethanone?
The IUPAC name of tert-butyl formate;2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-1-phenylethanone (CID 174398005) is tert-butyl formate;2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-1-phenylethanone.
What is the SMILES notation for tert-butyl formate;2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-1-phenylethanone?
The canonical SMILES for tert-butyl formate;2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-1-phenylethanone is CC(C)(C)OC=O.O=C(COc1ccc(C2CCNCC2OCc2ccc3ccccc3c2)cc1)c1ccccc1.
What is the InChIKey of tert-butyl formate;2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-1-phenylethanone?
The InChIKey is PSANEFLAFJOWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO3.C5H10O2/c32-29(25-7-2-1-3-8-25)21-33-27-14-12-24(13-15-27)28-16-17-31-19-30(28)34-20-22-10-11-23-6-4-5-9-26(23)18-22;1-5(2,3)7-4-6/h1-15,18,28,30-31H,16-17,19-21H2;4H,1-3H3.
What are the key properties of tert-butyl formate;2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-1-phenylethanone?
tert-butyl formate;2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-1-phenylethanone has a molecular weight of 553.70 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-1-phenylethanone is sourced from PubChem (CID 174398005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).