5-[4-carboxy-3-(3-trimethoxysilylpropylcarbamoyl)phenyl]-2-(3-trimethoxysilylpropylcarbamoyl)benzoic acid

C28H40N2O12Si2 — CID 174032167

IUPAC5-[4-carboxy-3-(3-trimethoxysilylpropylcarbamoyl)phenyl]-2-(3-trimethoxysilylpropylcarbamoyl)benzoic acid
SMILESCO[Si](CCCNC(=O)c1ccc(-c2ccc(C(=O)O)c(C(=O)NCCC[Si](OC)(OC)OC)c2)cc1C(=O)O)(OC)OC
InChIInChI=1S/C28H40N2O12Si2/c1-37-43(38-2,39-3)15-7-13-29-25(31)21-11-9-20(18-24(21)28(35)36)19-10-12-22(27(33)34)23(17-19)26(32)30-14-8-16-44(40-4,41-5)42-6/h9-12,17-18H,7-8,13-16H2,1-6H3,(H,29,31)(H,30,32)(H,33,34)(H,35,36)
InChIKeyCDZSAVSMLRODSE-UHFFFAOYSA-N
MW652.80 g/mol
LogP2.75
Rot. Bonds19

About 5-[4-carboxy-3-(3-trimethoxysilylpropylcarbamoyl)phenyl]-2-(3-trimethoxysilylpropylcarbamoyl)benzoic acid

5-[4-carboxy-3-(3-trimethoxysilylpropylcarbamoyl)phenyl]-2-(3-trimethoxysilylpropylcarbamoyl)benzoic acid (PubChem CID 174032167) has the molecular formula C28H40N2O12Si2 and a molecular weight of 652.80 g/mol. Its IUPAC name is 5-[4-carboxy-3-(3-trimethoxysilylpropylcarbamoyl)phenyl]-2-(3-trimethoxysilylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name5-[4-carboxy-3-(3-trimethoxysilylpropylcarbamoyl)phenyl]-2-(3-trimethoxysilylpropylcarbamoyl)benzoic acid
PubChem CID174032167
Molecular FormulaC28H40N2O12Si2
Molecular Weight652.80 g/mol
Exact Mass652.21
IUPAC Name5-[4-carboxy-3-(3-trimethoxysilylpropylcarbamoyl)phenyl]-2-(3-trimethoxysilylpropylcarbamoyl)benzoic acid
SMILESCO[Si](CCCNC(=O)c1ccc(-c2ccc(C(=O)O)c(C(=O)NCCC[Si](OC)(OC)OC)c2)cc1C(=O)O)(OC)OC
InChIInChI=1S/C28H40N2O12Si2/c1-37-43(38-2,39-3)15-7-13-29-25(31)21-11-9-20(18-24(21)28(35)36)19-10-12-22(27(33)34)23(17-19)26(32)30-14-8-16-44(40-4,41-5)42-6/h9-12,17-18H,7-8,13-16H2,1-6H3,(H,29,31)(H,30,32)(H,33,34)(H,35,36)
InChIKeyCDZSAVSMLRODSE-UHFFFAOYSA-N
XLogP2.75
TPSA188.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.80
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[4-carboxy-3-(3-trimethoxysilylpropylcarbamoyl)phenyl]-2-(3-trimethoxysilylpropylcarbamoyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-triethoxysilylbutylcarbamoyl)phenyl]-2-(4-triethoxysilylbutylcarbamoyl)benzoic acid
CID 158572965
2-[3-[ethoxy(dimethoxy)silyl]propylcarbamoyl]benzoic acid
CID 174032259
2,5-bis[3-[diethoxy(methyl)silyl]propylcarbamoyl]terephthalic acid
CID 166567624
5-[4-carboxy-3-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoyl]-2-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoic acid
CID 174032254
4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 156689040
4-[4-carboxy-3-(prop-2-enylcarbamoyl)phenyl]-2-(prop-2-enylcarbamoyl)benzoic acid
CID 70576867
2-[(4-methoxy-4-oxobutyl)carbamoyl]benzoic acid
CID 60662850
2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
CID 3829688
4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469
4-benzoyl-N-(3-trimethoxysilylpropyl)benzamide
CID 58554755
N-(3-acetamidopropyl)-2-methoxy-5-phenylbenzamide
CID 110630734

Frequently Asked Questions

What is the IUPAC name of 5-[4-carboxy-3-(3-trimethoxysilylpropylcarbamoyl)phenyl]-2-(3-trimethoxysilylpropylcarbamoyl)benzoic acid?
The IUPAC name of 5-[4-carboxy-3-(3-trimethoxysilylpropylcarbamoyl)phenyl]-2-(3-trimethoxysilylpropylcarbamoyl)benzoic acid (CID 174032167) is 5-[4-carboxy-3-(3-trimethoxysilylpropylcarbamoyl)phenyl]-2-(3-trimethoxysilylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 5-[4-carboxy-3-(3-trimethoxysilylpropylcarbamoyl)phenyl]-2-(3-trimethoxysilylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 5-[4-carboxy-3-(3-trimethoxysilylpropylcarbamoyl)phenyl]-2-(3-trimethoxysilylpropylcarbamoyl)benzoic acid is CO[Si](CCCNC(=O)c1ccc(-c2ccc(C(=O)O)c(C(=O)NCCC[Si](OC)(OC)OC)c2)cc1C(=O)O)(OC)OC.
What is the InChIKey of 5-[4-carboxy-3-(3-trimethoxysilylpropylcarbamoyl)phenyl]-2-(3-trimethoxysilylpropylcarbamoyl)benzoic acid?
The InChIKey is CDZSAVSMLRODSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O12Si2/c1-37-43(38-2,39-3)15-7-13-29-25(31)21-11-9-20(18-24(21)28(35)36)19-10-12-22(27(33)34)23(17-19)26(32)30-14-8-16-44(40-4,41-5)42-6/h9-12,17-18H,7-8,13-16H2,1-6H3,(H,29,31)(H,30,32)(H,33,34)(H,35,36).
What are the key properties of 5-[4-carboxy-3-(3-trimethoxysilylpropylcarbamoyl)phenyl]-2-(3-trimethoxysilylpropylcarbamoyl)benzoic acid?
5-[4-carboxy-3-(3-trimethoxysilylpropylcarbamoyl)phenyl]-2-(3-trimethoxysilylpropylcarbamoyl)benzoic acid has a molecular weight of 652.80 g/mol, XLogP of 2.75, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-carboxy-3-(3-trimethoxysilylpropylcarbamoyl)phenyl]-2-(3-trimethoxysilylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 174032167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).