tert-butyl N-(1-bromo-7-cyano-4-phenylmethoxynaphthalen-2-yl)-N-(3-methylbut-2-enyl)carbamate

C28H29BrN2O3 — CID 10673564

IUPACtert-butyl N-(1-bromo-7-cyano-4-phenylmethoxynaphthalen-2-yl)-N-(3-methylbut-2-enyl)carbamate
SMILESCC(C)=CCN(C(=O)OC(C)(C)C)c1cc(OCc2ccccc2)c2ccc(C#N)cc2c1Br
InChIInChI=1S/C28H29BrN2O3/c1-19(2)13-14-31(27(32)34-28(3,4)5)24-16-25(33-18-20-9-7-6-8-10-20)22-12-11-21(17-30)15-23(22)26(24)29/h6-13,15-16H,14,18H2,1-5H3
InChIKeySSISEJCUXZYQTC-UHFFFAOYSA-N
MW521.46 g/mol
LogP7.76
Rot. Bonds6

About tert-butyl N-(1-bromo-7-cyano-4-phenylmethoxynaphthalen-2-yl)-N-(3-methylbut-2-enyl)carbamate

tert-butyl N-(1-bromo-7-cyano-4-phenylmethoxynaphthalen-2-yl)-N-(3-methylbut-2-enyl)carbamate (PubChem CID 10673564) has the molecular formula C28H29BrN2O3 and a molecular weight of 521.46 g/mol. Its IUPAC name is tert-butyl N-(1-bromo-7-cyano-4-phenylmethoxynaphthalen-2-yl)-N-(3-methylbut-2-enyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-bromo-7-cyano-4-phenylmethoxynaphthalen-2-yl)-N-(3-methylbut-2-enyl)carbamate
PubChem CID10673564
Molecular FormulaC28H29BrN2O3
Molecular Weight521.46 g/mol
Exact Mass520.14
IUPAC Nametert-butyl N-(1-bromo-7-cyano-4-phenylmethoxynaphthalen-2-yl)-N-(3-methylbut-2-enyl)carbamate
SMILESCC(C)=CCN(C(=O)OC(C)(C)C)c1cc(OCc2ccccc2)c2ccc(C#N)cc2c1Br
InChIInChI=1S/C28H29BrN2O3/c1-19(2)13-14-31(27(32)34-28(3,4)5)24-16-25(33-18-20-9-7-6-8-10-20)22-12-11-21(17-30)15-23(22)26(24)29/h6-13,15-16H,14,18H2,1-5H3
InChIKeySSISEJCUXZYQTC-UHFFFAOYSA-N
XLogP7.76
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.46
LogP ≤ 57.76
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-(1-bromo-7-cyano-4-phenylmethoxynaphthalen-2-yl)-N-(3-methylbut-2-enyl)carbamate?
The IUPAC name of tert-butyl N-(1-bromo-7-cyano-4-phenylmethoxynaphthalen-2-yl)-N-(3-methylbut-2-enyl)carbamate (CID 10673564) is tert-butyl N-(1-bromo-7-cyano-4-phenylmethoxynaphthalen-2-yl)-N-(3-methylbut-2-enyl)carbamate.
What is the SMILES notation for tert-butyl N-(1-bromo-7-cyano-4-phenylmethoxynaphthalen-2-yl)-N-(3-methylbut-2-enyl)carbamate?
The canonical SMILES for tert-butyl N-(1-bromo-7-cyano-4-phenylmethoxynaphthalen-2-yl)-N-(3-methylbut-2-enyl)carbamate is CC(C)=CCN(C(=O)OC(C)(C)C)c1cc(OCc2ccccc2)c2ccc(C#N)cc2c1Br.
What is the InChIKey of tert-butyl N-(1-bromo-7-cyano-4-phenylmethoxynaphthalen-2-yl)-N-(3-methylbut-2-enyl)carbamate?
The InChIKey is SSISEJCUXZYQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN2O3/c1-19(2)13-14-31(27(32)34-28(3,4)5)24-16-25(33-18-20-9-7-6-8-10-20)22-12-11-21(17-30)15-23(22)26(24)29/h6-13,15-16H,14,18H2,1-5H3.
What are the key properties of tert-butyl N-(1-bromo-7-cyano-4-phenylmethoxynaphthalen-2-yl)-N-(3-methylbut-2-enyl)carbamate?
tert-butyl N-(1-bromo-7-cyano-4-phenylmethoxynaphthalen-2-yl)-N-(3-methylbut-2-enyl)carbamate has a molecular weight of 521.46 g/mol, XLogP of 7.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-bromo-7-cyano-4-phenylmethoxynaphthalen-2-yl)-N-(3-methylbut-2-enyl)carbamate is sourced from PubChem (CID 10673564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).