6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

C28H37NO5Si — CID 66589846

IUPAC6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCOC(=O)C1=C(c2cccc(-c3ccccc3)c2)CCN(C(=O)O)C1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H37NO5Si/c1-7-33-26(30)25-23(22-15-11-14-21(18-22)20-12-9-8-10-13-20)16-17-29(27(31)32)24(25)19-34-35(5,6)28(2,3)4/h8-15,18,24H,7,16-17,19H2,1-6H3,(H,31,32)
InChIKeyFLVSXSNSOLFTPM-UHFFFAOYSA-N
MW495.69 g/mol
LogP6.44
Rot. Bonds7

About 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 66589846) has the molecular formula C28H37NO5Si and a molecular weight of 495.69 g/mol. Its IUPAC name is 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID66589846
Molecular FormulaC28H37NO5Si
Molecular Weight495.69 g/mol
Exact Mass495.24
IUPAC Name6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCOC(=O)C1=C(c2cccc(-c3ccccc3)c2)CCN(C(=O)O)C1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H37NO5Si/c1-7-33-26(30)25-23(22-15-11-14-21(18-22)20-12-9-8-10-13-20)16-17-29(27(31)32)24(25)19-34-35(5,6)28(2,3)4/h8-15,18,24H,7,16-17,19H2,1-6H3,(H,31,32)
InChIKeyFLVSXSNSOLFTPM-UHFFFAOYSA-N
XLogP6.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 66589846) is 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is CCOC(=O)C1=C(c2cccc(-c3ccccc3)c2)CCN(C(=O)O)C1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is FLVSXSNSOLFTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO5Si/c1-7-33-26(30)25-23(22-15-11-14-21(18-22)20-12-9-8-10-13-20)16-17-29(27(31)32)24(25)19-34-35(5,6)28(2,3)4/h8-15,18,24H,7,16-17,19H2,1-6H3,(H,31,32).
What are the key properties of 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 495.69 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 66589846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).