2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-5-phenylbenzoic acid

C23H30O3Si — CID 140708617

IUPAC2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-5-phenylbenzoic acid
SMILESCC(C)(C)[Si](C)(C)OCC/C=C/c1ccc(-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C23H30O3Si/c1-23(2,3)27(4,5)26-16-10-9-13-19-14-15-20(17-21(19)22(24)25)18-11-7-6-8-12-18/h6-9,11-15,17H,10,16H2,1-5H3,(H,24,25)/b13-9+
InChIKeyGTISXMFXAXVLTF-UKTHLTGXSA-N
MW382.58 g/mol
LogP6.48
Rot. Bonds7

About 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-5-phenylbenzoic acid

2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-5-phenylbenzoic acid (PubChem CID 140708617) has the molecular formula C23H30O3Si and a molecular weight of 382.58 g/mol. Its IUPAC name is 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-5-phenylbenzoic acid.

Molecular Properties

Compound Name2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-5-phenylbenzoic acid
PubChem CID140708617
Molecular FormulaC23H30O3Si
Molecular Weight382.58 g/mol
Exact Mass382.20
IUPAC Name2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-5-phenylbenzoic acid
SMILESCC(C)(C)[Si](C)(C)OCC/C=C/c1ccc(-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C23H30O3Si/c1-23(2,3)27(4,5)26-16-10-9-13-19-14-15-20(17-21(19)22(24)25)18-11-7-6-8-12-18/h6-9,11-15,17H,10,16H2,1-5H3,(H,24,25)/b13-9+
InChIKeyGTISXMFXAXVLTF-UKTHLTGXSA-N
XLogP6.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.58
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-pyridinyl]benzoic acid
CID 141411905
6-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-3-yne-1,2-dione
CID 135028614
N-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]benzamide
CID 154719744
[6-[tert-butyl(dimethyl)silyl]oxyhex-3-enoylamino]-phenylcarbamic acid
CID 72683116
4-[3-bromo-4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]phenyl]benzoic acid
CID 141144653
tert-butyl-dimethyl-[2,2,3,3-tetradeuterio-3-(4-phenylphenyl)propoxy]silane
CID 163281797
5-[tert-butyl(dimethyl)silyl]oxypent-2-enamide
CID 72594662
tert-butyl-dimethyl-[(E)-4-(5-methylpyrimidin-2-yl)but-3-enoxy]silane
CID 153429891
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603
1-[tert-butyl(dimethyl)silyl]oxyhex-5-en-3-yl benzoate
CID 168819463
4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-methoxybenzoic acid
CID 162506085
tert-butyl-dimethyl-(2-phenylethoxy)silane
CID 11128311

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-5-phenylbenzoic acid?
The IUPAC name of 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-5-phenylbenzoic acid (CID 140708617) is 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-5-phenylbenzoic acid.
What is the SMILES notation for 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-5-phenylbenzoic acid?
The canonical SMILES for 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-5-phenylbenzoic acid is CC(C)(C)[Si](C)(C)OCC/C=C/c1ccc(-c2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-5-phenylbenzoic acid?
The InChIKey is GTISXMFXAXVLTF-UKTHLTGXSA-N. The full InChI is InChI=1S/C23H30O3Si/c1-23(2,3)27(4,5)26-16-10-9-13-19-14-15-20(17-21(19)22(24)25)18-11-7-6-8-12-18/h6-9,11-15,17H,10,16H2,1-5H3,(H,24,25)/b13-9+.
What are the key properties of 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-5-phenylbenzoic acid?
2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-5-phenylbenzoic acid has a molecular weight of 382.58 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]-5-phenylbenzoic acid is sourced from PubChem (CID 140708617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).