tert-butyl N-[2-[(Z)-2-(4-bromo-2-formylphenyl)ethenyl]phenyl]carbamate

C20H20BrNO3 — CID 131747329

IUPACtert-butyl N-[2-[(Z)-2-(4-bromo-2-formylphenyl)ethenyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1/C=C\c1ccc(Br)cc1C=O
InChIInChI=1S/C20H20BrNO3/c1-20(2,3)25-19(24)22-18-7-5-4-6-15(18)9-8-14-10-11-17(21)12-16(14)13-23/h4-13H,1-3H3,(H,22,24)/b9-8-
InChIKeyDRLIADSVJFNRHJ-HJWRWDBZSA-N
MW402.29 g/mol
LogP5.78
Rot. Bonds4

About tert-butyl N-[2-[(Z)-2-(4-bromo-2-formylphenyl)ethenyl]phenyl]carbamate

tert-butyl N-[2-[(Z)-2-(4-bromo-2-formylphenyl)ethenyl]phenyl]carbamate (PubChem CID 131747329) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is tert-butyl N-[2-[(Z)-2-(4-bromo-2-formylphenyl)ethenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(Z)-2-(4-bromo-2-formylphenyl)ethenyl]phenyl]carbamate
PubChem CID131747329
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Nametert-butyl N-[2-[(Z)-2-(4-bromo-2-formylphenyl)ethenyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1/C=C\c1ccc(Br)cc1C=O
InChIInChI=1S/C20H20BrNO3/c1-20(2,3)25-19(24)22-18-7-5-4-6-15(18)9-8-14-10-11-17(21)12-16(14)13-23/h4-13H,1-3H3,(H,22,24)/b9-8-
InChIKeyDRLIADSVJFNRHJ-HJWRWDBZSA-N
XLogP5.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.29
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[(Z)-2-(4-bromo-2-formylphenyl)ethenyl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(2-formylphenyl)carbamate;tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate
CID 160681330
tert-butyl N-[2-[(E)-2-(4-methylphenyl)ethenyl]phenyl]carbamate
CID 154704341
tert-butyl N-[2-[(Z)-2-[2-(hydroxymethyl)phenyl]ethenyl]phenyl]carbamate
CID 134839697
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
tert-butyl N-[2-(2,2-difluoroethenyl)phenyl]carbamate
CID 169494610
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-(6-bromo-4-formyl-3-pyridinyl)carbamate
CID 130115138
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-(4-bromo-2-nitrosophenyl)carbamate
CID 147354820

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(Z)-2-(4-bromo-2-formylphenyl)ethenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(Z)-2-(4-bromo-2-formylphenyl)ethenyl]phenyl]carbamate (CID 131747329) is tert-butyl N-[2-[(Z)-2-(4-bromo-2-formylphenyl)ethenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(Z)-2-(4-bromo-2-formylphenyl)ethenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(Z)-2-(4-bromo-2-formylphenyl)ethenyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1/C=C\c1ccc(Br)cc1C=O.
What is the InChIKey of tert-butyl N-[2-[(Z)-2-(4-bromo-2-formylphenyl)ethenyl]phenyl]carbamate?
The InChIKey is DRLIADSVJFNRHJ-HJWRWDBZSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-20(2,3)25-19(24)22-18-7-5-4-6-15(18)9-8-14-10-11-17(21)12-16(14)13-23/h4-13H,1-3H3,(H,22,24)/b9-8-.
What are the key properties of tert-butyl N-[2-[(Z)-2-(4-bromo-2-formylphenyl)ethenyl]phenyl]carbamate?
tert-butyl N-[2-[(Z)-2-(4-bromo-2-formylphenyl)ethenyl]phenyl]carbamate has a molecular weight of 402.29 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(Z)-2-(4-bromo-2-formylphenyl)ethenyl]phenyl]carbamate is sourced from PubChem (CID 131747329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).