sodium;ethyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-5-phenylpyrrole-3-carboxylate;1-(3-hydroxypropyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid;hydroxide

C38H53N2NaO7Si — CID 157056419

IUPACsodium;ethyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-5-phenylpyrrole-3-carboxylate;1-(3-hydroxypropyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid;hydroxide
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCCO[Si](C)(C)C(C)(C)C)c1C.Cc1c(C(=O)O)cc(-c2ccccc2)n1CCCO.[Na+].[OH-]
InChIInChI=1S/C23H35NO3Si.C15H17NO3.Na.H2O/c1-8-26-22(25)20-17-21(19-13-10-9-11-14-19)24(18(20)2)15-12-16-27-28(6,7)23(3,4)5;1-11-13(15(18)19)10-14(16(11)8-5-9-17)12-6-3-2-4-7-12;;/h9-11,13-14,17H,8,12,15-16H2,1-7H3;2-4,6-7,10,17H,5,8-9H2,1H3,(H,18,19);;1H2/q;;+1;/p-1
InChIKeyAAURSEFRWOBXSF-UHFFFAOYSA-M
MW700.93 g/mol
LogP5.42
Rot. Bonds13

About sodium;ethyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-5-phenylpyrrole-3-carboxylate;1-(3-hydroxypropyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid;hydroxide

sodium;ethyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-5-phenylpyrrole-3-carboxylate;1-(3-hydroxypropyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid;hydroxide (PubChem CID 157056419) has the molecular formula C38H53N2NaO7Si and a molecular weight of 700.93 g/mol. Its IUPAC name is sodium;ethyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-5-phenylpyrrole-3-carboxylate;1-(3-hydroxypropyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid;hydroxide.

Molecular Properties

Compound Namesodium;ethyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-5-phenylpyrrole-3-carboxylate;1-(3-hydroxypropyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid;hydroxide
PubChem CID157056419
Molecular FormulaC38H53N2NaO7Si
Molecular Weight700.93 g/mol
Exact Mass700.35
IUPAC Namesodium;ethyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-5-phenylpyrrole-3-carboxylate;1-(3-hydroxypropyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid;hydroxide
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCCO[Si](C)(C)C(C)(C)C)c1C.Cc1c(C(=O)O)cc(-c2ccccc2)n1CCCO.[Na+].[OH-]
InChIInChI=1S/C23H35NO3Si.C15H17NO3.Na.H2O/c1-8-26-22(25)20-17-21(19-13-10-9-11-14-19)24(18(20)2)15-12-16-27-28(6,7)23(3,4)5;1-11-13(15(18)19)10-14(16(11)8-5-9-17)12-6-3-2-4-7-12;;/h9-11,13-14,17H,8,12,15-16H2,1-7H3;2-4,6-7,10,17H,5,8-9H2,1H3,(H,18,19);;1H2/q;;+1;/p-1
InChIKeyAAURSEFRWOBXSF-UHFFFAOYSA-M
XLogP5.42
TPSA132.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.93
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
CID 82085719
1-(3-ethoxypropyl)-2-methyl-5-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3752316
ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 132821654
ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 4620181
ethyl 1-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 3608249
ethyl 1-butyl-5-phenyl-2-propylpyrrole-3-carboxylate
CID 102196268
ethyl 2-methyl-1-[4-[(4-methylcyclohexyl)amino]-4-oxobutyl]-5-phenylpyrrole-3-carboxylate
CID 20969594
ethyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indole-2-carboxylate
CID 71206188
2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrole-3-carboxylic acid
CID 2736901
ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 4620061
3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid
CID 10200089
ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 3397645

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-5-phenylpyrrole-3-carboxylate;1-(3-hydroxypropyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid;hydroxide?
The IUPAC name of sodium;ethyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-5-phenylpyrrole-3-carboxylate;1-(3-hydroxypropyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid;hydroxide (CID 157056419) is sodium;ethyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-5-phenylpyrrole-3-carboxylate;1-(3-hydroxypropyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid;hydroxide.
What is the SMILES notation for sodium;ethyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-5-phenylpyrrole-3-carboxylate;1-(3-hydroxypropyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid;hydroxide?
The canonical SMILES for sodium;ethyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-5-phenylpyrrole-3-carboxylate;1-(3-hydroxypropyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid;hydroxide is CCOC(=O)c1cc(-c2ccccc2)n(CCCO[Si](C)(C)C(C)(C)C)c1C.Cc1c(C(=O)O)cc(-c2ccccc2)n1CCCO.[Na+].[OH-].
What is the InChIKey of sodium;ethyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-5-phenylpyrrole-3-carboxylate;1-(3-hydroxypropyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid;hydroxide?
The InChIKey is AAURSEFRWOBXSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H35NO3Si.C15H17NO3.Na.H2O/c1-8-26-22(25)20-17-21(19-13-10-9-11-14-19)24(18(20)2)15-12-16-27-28(6,7)23(3,4)5;1-11-13(15(18)19)10-14(16(11)8-5-9-17)12-6-3-2-4-7-12;;/h9-11,13-14,17H,8,12,15-16H2,1-7H3;2-4,6-7,10,17H,5,8-9H2,1H3,(H,18,19);;1H2/q;;+1;/p-1.
What are the key properties of sodium;ethyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-5-phenylpyrrole-3-carboxylate;1-(3-hydroxypropyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid;hydroxide?
sodium;ethyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-5-phenylpyrrole-3-carboxylate;1-(3-hydroxypropyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid;hydroxide has a molecular weight of 700.93 g/mol, XLogP of 5.42, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-5-phenylpyrrole-3-carboxylate;1-(3-hydroxypropyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid;hydroxide is sourced from PubChem (CID 157056419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).