(Z)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoic acid

C25H40N2O3SSi — CID 22853583

IUPAC(Z)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoic acid
SMILESCCCC/C(=C(\Cc1cccs1)C(=O)O)c1cnc(CCCC)n1C(OCC)[Si](C)(C)C
InChIInChI=1S/C25H40N2O3SSi/c1-7-10-14-20(21(24(28)29)17-19-13-12-16-31-19)22-18-26-23(15-11-8-2)27(22)25(30-9-3)32(4,5)6/h12-13,16,18,25H,7-11,14-15,17H2,1-6H3,(H,28,29)/b21-20-
InChIKeyPDXBRFLVIANLHS-MRCUWXFGSA-N
MW476.76 g/mol
LogP6.97
Rot. Bonds14

About (Z)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoic acid

(Z)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoic acid (PubChem CID 22853583) has the molecular formula C25H40N2O3SSi and a molecular weight of 476.76 g/mol. Its IUPAC name is (Z)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoic acid
PubChem CID22853583
Molecular FormulaC25H40N2O3SSi
Molecular Weight476.76 g/mol
Exact Mass476.25
IUPAC Name(Z)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoic acid
SMILESCCCC/C(=C(\Cc1cccs1)C(=O)O)c1cnc(CCCC)n1C(OCC)[Si](C)(C)C
InChIInChI=1S/C25H40N2O3SSi/c1-7-10-14-20(21(24(28)29)17-19-13-12-16-31-19)22-18-26-23(15-11-8-2)27(22)25(30-9-3)32(4,5)6/h12-13,16,18,25H,7-11,14-15,17H2,1-6H3,(H,28,29)/b21-20-
InChIKeyPDXBRFLVIANLHS-MRCUWXFGSA-N
XLogP6.97
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.76
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoic acid?
The IUPAC name of (Z)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoic acid (CID 22853583) is (Z)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoic acid.
What is the SMILES notation for (Z)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoic acid?
The canonical SMILES for (Z)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoic acid is CCCC/C(=C(\Cc1cccs1)C(=O)O)c1cnc(CCCC)n1C(OCC)[Si](C)(C)C.
What is the InChIKey of (Z)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoic acid?
The InChIKey is PDXBRFLVIANLHS-MRCUWXFGSA-N. The full InChI is InChI=1S/C25H40N2O3SSi/c1-7-10-14-20(21(24(28)29)17-19-13-12-16-31-19)22-18-26-23(15-11-8-2)27(22)25(30-9-3)32(4,5)6/h12-13,16,18,25H,7-11,14-15,17H2,1-6H3,(H,28,29)/b21-20-.
What are the key properties of (Z)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoic acid?
(Z)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoic acid has a molecular weight of 476.76 g/mol, XLogP of 6.97, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoic acid is sourced from PubChem (CID 22853583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).