5-[4-carboxy-3-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoyl]-2-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoic acid

C31H44N2O9Si2 — CID 174032254

IUPAC5-[4-carboxy-3-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoyl]-2-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoic acid
SMILESCCO[Si](C)(C)CCCNC(=O)c1ccc(C(=O)c2ccc(C(=O)O)c(C(=O)NCCC[Si](C)(C)OCC)c2)cc1C(=O)O
InChIInChI=1S/C31H44N2O9Si2/c1-7-41-43(3,4)17-9-15-32-28(35)23-13-11-22(20-26(23)31(39)40)27(34)21-12-14-24(30(37)38)25(19-21)29(36)33-16-10-18-44(5,6)42-8-2/h11-14,19-20H,7-10,15-18H2,1-6H3,(H,32,35)(H,33,36)(H,37,38)(H,39,40)
InChIKeyBDONQCCNSQJTCQ-UHFFFAOYSA-N
MW644.87 g/mol
LogP5.04
Rot. Bonds18

About 5-[4-carboxy-3-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoyl]-2-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoic acid

5-[4-carboxy-3-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoyl]-2-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoic acid (PubChem CID 174032254) has the molecular formula C31H44N2O9Si2 and a molecular weight of 644.87 g/mol. Its IUPAC name is 5-[4-carboxy-3-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoyl]-2-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name5-[4-carboxy-3-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoyl]-2-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoic acid
PubChem CID174032254
Molecular FormulaC31H44N2O9Si2
Molecular Weight644.87 g/mol
Exact Mass644.26
IUPAC Name5-[4-carboxy-3-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoyl]-2-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoic acid
SMILESCCO[Si](C)(C)CCCNC(=O)c1ccc(C(=O)c2ccc(C(=O)O)c(C(=O)NCCC[Si](C)(C)OCC)c2)cc1C(=O)O
InChIInChI=1S/C31H44N2O9Si2/c1-7-41-43(3,4)17-9-15-32-28(35)23-13-11-22(20-26(23)31(39)40)27(34)21-12-14-24(30(37)38)25(19-21)29(36)33-16-10-18-44(5,6)42-8-2/h11-14,19-20H,7-10,15-18H2,1-6H3,(H,32,35)(H,33,36)(H,37,38)(H,39,40)
InChIKeyBDONQCCNSQJTCQ-UHFFFAOYSA-N
XLogP5.04
TPSA168.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.87
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

2,5-bis[3-[diethoxy(methyl)silyl]propylcarbamoyl]terephthalic acid
CID 166567624
5-[4-carboxy-3-[3-[diethoxy(methyl)silyl]propylcarbamoyl]phenyl]-2-[3-[diethoxy(methyl)silyl]propylcarbamoyl]benzoic acid
CID 174032252
4-[4-carboxy-3-[[4-[4-[2-[4-[4-[[2-carboxy-5-[4-carboxy-3-(3-triethoxysilylpropylcarbamoyl)benzoyl]benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(3-triethoxysilylpropylcarbamoyl)benzoic acid
CID 177464638
2-[3-[ethoxy(dimethoxy)silyl]propylcarbamoyl]benzoic acid
CID 174032259
4-[4-carboxy-3-(4-triethoxysilylbutylcarbamoyl)phenyl]-2-(4-triethoxysilylbutylcarbamoyl)benzoic acid
CID 158572965
5-[3-(hydroperoxymethyl)-4-(3-triethylsilylpropylcarbamoyl)benzoyl]-2-(3-hydroxypropylcarbamoyl)benzoic acid
CID 59955622
5-[4-carboxy-3-(3-trimethoxysilylpropylcarbamoyl)phenyl]-2-(3-trimethoxysilylpropylcarbamoyl)benzoic acid
CID 174032167
4-[3-carboxy-4-(propylcarbamoyl)benzoyl]-2-formylbenzoic acid
CID 89333002
4-(3-methylsulfonylpropylcarbamoyl)phthalic acid
CID 20769742
4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 156689040
4-[3-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propylcarbamoyl]-4-carboxybenzoyl]-2-(methylcarbamoyl)benzoic acid;4-[4-carboxy-3-[[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(methylcarbamoyl)benzoic acid;methane
CID 161227667
4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid
CID 54450854

Frequently Asked Questions

What is the IUPAC name of 5-[4-carboxy-3-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoyl]-2-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoic acid?
The IUPAC name of 5-[4-carboxy-3-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoyl]-2-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoic acid (CID 174032254) is 5-[4-carboxy-3-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoyl]-2-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoic acid.
What is the SMILES notation for 5-[4-carboxy-3-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoyl]-2-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoic acid?
The canonical SMILES for 5-[4-carboxy-3-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoyl]-2-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoic acid is CCO[Si](C)(C)CCCNC(=O)c1ccc(C(=O)c2ccc(C(=O)O)c(C(=O)NCCC[Si](C)(C)OCC)c2)cc1C(=O)O.
What is the InChIKey of 5-[4-carboxy-3-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoyl]-2-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoic acid?
The InChIKey is BDONQCCNSQJTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O9Si2/c1-7-41-43(3,4)17-9-15-32-28(35)23-13-11-22(20-26(23)31(39)40)27(34)21-12-14-24(30(37)38)25(19-21)29(36)33-16-10-18-44(5,6)42-8-2/h11-14,19-20H,7-10,15-18H2,1-6H3,(H,32,35)(H,33,36)(H,37,38)(H,39,40).
What are the key properties of 5-[4-carboxy-3-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoyl]-2-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoic acid?
5-[4-carboxy-3-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoyl]-2-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoic acid has a molecular weight of 644.87 g/mol, XLogP of 5.04, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-carboxy-3-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoyl]-2-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoic acid is sourced from PubChem (CID 174032254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).