7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoic acid

C31H44N2O5Si — CID 67382124

IUPAC7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoic acid
SMILESCCC1(CCCCCC(C(=O)O)c2ncc(-c3ccc4ccccc4c3)n2COCC[Si](C)(C)C)OCCO1
InChIInChI=1S/C31H44N2O5Si/c1-5-31(37-17-18-38-31)16-10-6-7-13-27(30(34)35)29-32-22-28(33(29)23-36-19-20-39(2,3)4)26-15-14-24-11-8-9-12-25(24)21-26/h8-9,11-12,14-15,21-22,27H,5-7,10,13,16-20,23H2,1-4H3,(H,34,35)
InChIKeyJCPYRWKXAYDECK-UHFFFAOYSA-N
MW552.79 g/mol
LogP7.29
Rot. Bonds15

About 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoic acid

7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoic acid (PubChem CID 67382124) has the molecular formula C31H44N2O5Si and a molecular weight of 552.79 g/mol. Its IUPAC name is 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoic acid
PubChem CID67382124
Molecular FormulaC31H44N2O5Si
Molecular Weight552.79 g/mol
Exact Mass552.30
IUPAC Name7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoic acid
SMILESCCC1(CCCCCC(C(=O)O)c2ncc(-c3ccc4ccccc4c3)n2COCC[Si](C)(C)C)OCCO1
InChIInChI=1S/C31H44N2O5Si/c1-5-31(37-17-18-38-31)16-10-6-7-13-27(30(34)35)29-32-22-28(33(29)23-36-19-20-39(2,3)4)26-15-14-24-11-8-9-12-25(24)21-26/h8-9,11-12,14-15,21-22,27H,5-7,10,13,16-20,23H2,1-4H3,(H,34,35)
InChIKeyJCPYRWKXAYDECK-UHFFFAOYSA-N
XLogP7.29
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.79
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoic acid?
The IUPAC name of 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoic acid (CID 67382124) is 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoic acid.
What is the SMILES notation for 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoic acid?
The canonical SMILES for 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoic acid is CCC1(CCCCCC(C(=O)O)c2ncc(-c3ccc4ccccc4c3)n2COCC[Si](C)(C)C)OCCO1.
What is the InChIKey of 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoic acid?
The InChIKey is JCPYRWKXAYDECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O5Si/c1-5-31(37-17-18-38-31)16-10-6-7-13-27(30(34)35)29-32-22-28(33(29)23-36-19-20-39(2,3)4)26-15-14-24-11-8-9-12-25(24)21-26/h8-9,11-12,14-15,21-22,27H,5-7,10,13,16-20,23H2,1-4H3,(H,34,35).
What are the key properties of 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoic acid?
7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoic acid has a molecular weight of 552.79 g/mol, XLogP of 7.29, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethyl-1,3-dioxolan-2-yl)-2-[5-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]heptanoic acid is sourced from PubChem (CID 67382124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).