tert-butyl N-(7-cyano-1-ethyl-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate

C28H30N2O3 — CID 142046446

IUPACtert-butyl N-(7-cyano-1-ethyl-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)c1cc(OCc2ccccc2)c2ccc(C#N)cc2c1CC
InChIInChI=1S/C28H30N2O3/c1-6-15-30(27(31)33-28(3,4)5)25-17-26(32-19-20-11-9-8-10-12-20)23-14-13-21(18-29)16-24(23)22(25)7-2/h6,8-14,16-17H,1,7,15,19H2,2-5H3
InChIKeyIWZBNTFKAHIHBE-UHFFFAOYSA-N
MW442.56 g/mol
LogP6.78
Rot. Bonds7

About tert-butyl N-(7-cyano-1-ethyl-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate

tert-butyl N-(7-cyano-1-ethyl-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate (PubChem CID 142046446) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is tert-butyl N-(7-cyano-1-ethyl-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(7-cyano-1-ethyl-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate
PubChem CID142046446
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Nametert-butyl N-(7-cyano-1-ethyl-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)c1cc(OCc2ccccc2)c2ccc(C#N)cc2c1CC
InChIInChI=1S/C28H30N2O3/c1-6-15-30(27(31)33-28(3,4)5)25-17-26(32-19-20-11-9-8-10-12-20)23-14-13-21(18-29)16-24(23)22(25)7-2/h6,8-14,16-17H,1,7,15,19H2,2-5H3
InChIKeyIWZBNTFKAHIHBE-UHFFFAOYSA-N
XLogP6.78
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl N-(7-cyano-1-ethyl-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-(7-cyano-1-ethyl-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate (CID 142046446) is tert-butyl N-(7-cyano-1-ethyl-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-(7-cyano-1-ethyl-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-(7-cyano-1-ethyl-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)c1cc(OCc2ccccc2)c2ccc(C#N)cc2c1CC.
What is the InChIKey of tert-butyl N-(7-cyano-1-ethyl-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate?
The InChIKey is IWZBNTFKAHIHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-6-15-30(27(31)33-28(3,4)5)25-17-26(32-19-20-11-9-8-10-12-20)23-14-13-21(18-29)16-24(23)22(25)7-2/h6,8-14,16-17H,1,7,15,19H2,2-5H3.
What are the key properties of tert-butyl N-(7-cyano-1-ethyl-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate?
tert-butyl N-(7-cyano-1-ethyl-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate has a molecular weight of 442.56 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-cyano-1-ethyl-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate is sourced from PubChem (CID 142046446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).