[3-(naphthalen-2-ylmethoxy)-4-(4-prop-2-enoxyphenyl)piperidin-1-yl] 2,2-dimethylpropanoate

C30H35NO4 — CID 174387666

IUPAC[3-(naphthalen-2-ylmethoxy)-4-(4-prop-2-enoxyphenyl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESC=CCOc1ccc(C2CCN(OC(=O)C(C)(C)C)CC2OCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C30H35NO4/c1-5-18-33-26-14-12-24(13-15-26)27-16-17-31(35-29(32)30(2,3)4)20-28(27)34-21-22-10-11-23-8-6-7-9-25(23)19-22/h5-15,19,27-28H,1,16-18,20-21H2,2-4H3
InChIKeyMIZFUKRHLYRCCT-UHFFFAOYSA-N
MW473.61 g/mol
LogP6.28
Rot. Bonds8

About [3-(naphthalen-2-ylmethoxy)-4-(4-prop-2-enoxyphenyl)piperidin-1-yl] 2,2-dimethylpropanoate

[3-(naphthalen-2-ylmethoxy)-4-(4-prop-2-enoxyphenyl)piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174387666) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is [3-(naphthalen-2-ylmethoxy)-4-(4-prop-2-enoxyphenyl)piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(naphthalen-2-ylmethoxy)-4-(4-prop-2-enoxyphenyl)piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174387666
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name[3-(naphthalen-2-ylmethoxy)-4-(4-prop-2-enoxyphenyl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESC=CCOc1ccc(C2CCN(OC(=O)C(C)(C)C)CC2OCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C30H35NO4/c1-5-18-33-26-14-12-24(13-15-26)27-16-17-31(35-29(32)30(2,3)4)20-28(27)34-21-22-10-11-23-8-6-7-9-25(23)19-22/h5-15,19,27-28H,1,16-18,20-21H2,2-4H3
InChIKeyMIZFUKRHLYRCCT-UHFFFAOYSA-N
XLogP6.28
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(naphthalen-2-ylmethoxy)-4-(4-prop-2-enoxyphenyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(naphthalen-2-ylmethoxy)-4-(4-prop-2-enoxyphenyl)piperidin-1-yl] 2,2-dimethylpropanoate (CID 174387666) is [3-(naphthalen-2-ylmethoxy)-4-(4-prop-2-enoxyphenyl)piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(naphthalen-2-ylmethoxy)-4-(4-prop-2-enoxyphenyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(naphthalen-2-ylmethoxy)-4-(4-prop-2-enoxyphenyl)piperidin-1-yl] 2,2-dimethylpropanoate is C=CCOc1ccc(C2CCN(OC(=O)C(C)(C)C)CC2OCc2ccc3ccccc3c2)cc1.
What is the InChIKey of [3-(naphthalen-2-ylmethoxy)-4-(4-prop-2-enoxyphenyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is MIZFUKRHLYRCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4/c1-5-18-33-26-14-12-24(13-15-26)27-16-17-31(35-29(32)30(2,3)4)20-28(27)34-21-22-10-11-23-8-6-7-9-25(23)19-22/h5-15,19,27-28H,1,16-18,20-21H2,2-4H3.
What are the key properties of [3-(naphthalen-2-ylmethoxy)-4-(4-prop-2-enoxyphenyl)piperidin-1-yl] 2,2-dimethylpropanoate?
[3-(naphthalen-2-ylmethoxy)-4-(4-prop-2-enoxyphenyl)piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 473.61 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(naphthalen-2-ylmethoxy)-4-(4-prop-2-enoxyphenyl)piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174387666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).