4-[(E)-2-[4-(1-adamantyl)-3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethenyl]benzoic acid

C31H40O3Si — CID 67584788

IUPAC4-[(E)-2-[4-(1-adamantyl)-3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethenyl]benzoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1cc(/C=C/c2ccc(C(=O)O)cc2)ccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H40O3Si/c1-30(2,3)35(4,5)34-28-17-22(7-6-21-8-11-26(12-9-21)29(32)33)10-13-27(28)31-18-23-14-24(19-31)16-25(15-23)20-31/h6-13,17,23-25H,14-16,18-20H2,1-5H3,(H,32,33)/b7-6+
InChIKeyHKWAUYKGXPJMGP-VOTSOKGWSA-N
MW488.74 g/mol
LogP8.41
Rot. Bonds6

About 4-[(E)-2-[4-(1-adamantyl)-3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethenyl]benzoic acid

4-[(E)-2-[4-(1-adamantyl)-3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethenyl]benzoic acid (PubChem CID 67584788) has the molecular formula C31H40O3Si and a molecular weight of 488.74 g/mol. Its IUPAC name is 4-[(E)-2-[4-(1-adamantyl)-3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[4-(1-adamantyl)-3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethenyl]benzoic acid
PubChem CID67584788
Molecular FormulaC31H40O3Si
Molecular Weight488.74 g/mol
Exact Mass488.27
IUPAC Name4-[(E)-2-[4-(1-adamantyl)-3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethenyl]benzoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1cc(/C=C/c2ccc(C(=O)O)cc2)ccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H40O3Si/c1-30(2,3)35(4,5)34-28-17-22(7-6-21-8-11-26(12-9-21)29(32)33)10-13-27(28)31-18-23-14-24(19-31)16-25(15-23)20-31/h6-13,17,23-25H,14-16,18-20H2,1-5H3,(H,32,33)/b7-6+
InChIKeyHKWAUYKGXPJMGP-VOTSOKGWSA-N
XLogP8.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.74
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-[4-(1-adamantyl)-3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethenyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(1-adamantyl)-3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[4-(1-adamantyl)-3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethenyl]benzoic acid (CID 67584788) is 4-[(E)-2-[4-(1-adamantyl)-3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[4-(1-adamantyl)-3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[4-(1-adamantyl)-3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethenyl]benzoic acid is CC(C)(C)[Si](C)(C)Oc1cc(/C=C/c2ccc(C(=O)O)cc2)ccc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[(E)-2-[4-(1-adamantyl)-3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethenyl]benzoic acid?
The InChIKey is HKWAUYKGXPJMGP-VOTSOKGWSA-N. The full InChI is InChI=1S/C31H40O3Si/c1-30(2,3)35(4,5)34-28-17-22(7-6-21-8-11-26(12-9-21)29(32)33)10-13-27(28)31-18-23-14-24(19-31)16-25(15-23)20-31/h6-13,17,23-25H,14-16,18-20H2,1-5H3,(H,32,33)/b7-6+.
What are the key properties of 4-[(E)-2-[4-(1-adamantyl)-3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethenyl]benzoic acid?
4-[(E)-2-[4-(1-adamantyl)-3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethenyl]benzoic acid has a molecular weight of 488.74 g/mol, XLogP of 8.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-(1-adamantyl)-3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethenyl]benzoic acid is sourced from PubChem (CID 67584788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).