2-[2-(4-aminophenyl)ethenyl]-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoic acid

C28H31NO3Si — CID 123782818

IUPAC2-[2-(4-aminophenyl)ethenyl]-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoic acid
SMILESCC(C)(C)[Si](OCC=C(C=Cc1ccc(N)cc1)C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31NO3Si/c1-28(2,3)33(25-10-6-4-7-11-25,26-12-8-5-9-13-26)32-21-20-23(27(30)31)17-14-22-15-18-24(29)19-16-22/h4-20H,21,29H2,1-3H3,(H,30,31)
InChIKeyPTNMGPMMYWTMQY-UHFFFAOYSA-N
MW457.65 g/mol
LogP4.87
Rot. Bonds8

About 2-[2-(4-aminophenyl)ethenyl]-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoic acid

2-[2-(4-aminophenyl)ethenyl]-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoic acid (PubChem CID 123782818) has the molecular formula C28H31NO3Si and a molecular weight of 457.65 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)ethenyl]-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoic acid.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)ethenyl]-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoic acid
PubChem CID123782818
Molecular FormulaC28H31NO3Si
Molecular Weight457.65 g/mol
Exact Mass457.21
IUPAC Name2-[2-(4-aminophenyl)ethenyl]-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoic acid
SMILESCC(C)(C)[Si](OCC=C(C=Cc1ccc(N)cc1)C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31NO3Si/c1-28(2,3)33(25-10-6-4-7-11-25,26-12-8-5-9-13-26)32-21-20-23(27(30)31)17-14-22-15-18-24(29)19-16-22/h4-20H,21,29H2,1-3H3,(H,30,31)
InChIKeyPTNMGPMMYWTMQY-UHFFFAOYSA-N
XLogP4.87
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.65
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-en-1-ol
CID 66982894
tert-butyl N-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-enyl]carbamate
CID 66982746
(E)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhex-1-en-4-yn-3-one
CID 10387661
4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl 2-methylpropanoate
CID 66656955
(E)-4-[tert-butyl(diphenyl)silyl]oxy-2-formylbut-2-enenitrile
CID 134889501
(Z)-2-[(E)-2-(4-aminophenyl)ethenyl]but-2-enedioic acid
CID 163361790
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
ethyl (2E,4E)-6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-methylhexa-2,4-dienoate
CID 10741121
2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoic acid
CID 67253789
(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-[hydroxy(phenyl)methyl]hex-4-en-3-one
CID 15942434
tert-butyl-(8-chloro-3,7-dimethylocta-2,6-dienoxy)-diphenylsilane
CID 72997103
(E)-4-[tert-butyl(diphenyl)silyl]oxybut-2-enal
CID 10860332

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)ethenyl]-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoic acid?
The IUPAC name of 2-[2-(4-aminophenyl)ethenyl]-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoic acid (CID 123782818) is 2-[2-(4-aminophenyl)ethenyl]-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoic acid.
What is the SMILES notation for 2-[2-(4-aminophenyl)ethenyl]-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoic acid?
The canonical SMILES for 2-[2-(4-aminophenyl)ethenyl]-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoic acid is CC(C)(C)[Si](OCC=C(C=Cc1ccc(N)cc1)C(=O)O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[2-(4-aminophenyl)ethenyl]-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoic acid?
The InChIKey is PTNMGPMMYWTMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO3Si/c1-28(2,3)33(25-10-6-4-7-11-25,26-12-8-5-9-13-26)32-21-20-23(27(30)31)17-14-22-15-18-24(29)19-16-22/h4-20H,21,29H2,1-3H3,(H,30,31).
What are the key properties of 2-[2-(4-aminophenyl)ethenyl]-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoic acid?
2-[2-(4-aminophenyl)ethenyl]-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoic acid has a molecular weight of 457.65 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)ethenyl]-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoic acid is sourced from PubChem (CID 123782818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).