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

C36H56N2O12Si2 — CID 158572965

IUPAC4-[4-carboxy-3-(4-triethoxysilylbutylcarbamoyl)phenyl]-2-(4-triethoxysilylbutylcarbamoyl)benzoic acid
SMILESCCO[Si](CCCCNC(=O)c1cc(-c2ccc(C(=O)O)c(C(=O)NCCCC[Si](OCC)(OCC)OCC)c2)ccc1C(=O)O)(OCC)OCC
InChIInChI=1S/C36H56N2O12Si2/c1-7-45-51(46-8-2,47-9-3)23-15-13-21-37-33(39)31-25-27(17-19-29(31)35(41)42)28-18-20-30(36(43)44)32(26-28)34(40)38-22-14-16-24-52(48-10-4,49-11-5)50-12-6/h17-20,25-26H,7-16,21-24H2,1-6H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44)
InChIKeyBCXPVXKDPPSXJA-UHFFFAOYSA-N
MW765.02 g/mol
LogP5.87
Rot. Bonds27

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

4-[4-carboxy-3-(4-triethoxysilylbutylcarbamoyl)phenyl]-2-(4-triethoxysilylbutylcarbamoyl)benzoic acid (PubChem CID 158572965) has the molecular formula C36H56N2O12Si2 and a molecular weight of 765.02 g/mol. Its IUPAC name is 4-[4-carboxy-3-(4-triethoxysilylbutylcarbamoyl)phenyl]-2-(4-triethoxysilylbutylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-[4-carboxy-3-(4-triethoxysilylbutylcarbamoyl)phenyl]-2-(4-triethoxysilylbutylcarbamoyl)benzoic acid
PubChem CID158572965
Molecular FormulaC36H56N2O12Si2
Molecular Weight765.02 g/mol
Exact Mass764.34
IUPAC Name4-[4-carboxy-3-(4-triethoxysilylbutylcarbamoyl)phenyl]-2-(4-triethoxysilylbutylcarbamoyl)benzoic acid
SMILESCCO[Si](CCCCNC(=O)c1cc(-c2ccc(C(=O)O)c(C(=O)NCCCC[Si](OCC)(OCC)OCC)c2)ccc1C(=O)O)(OCC)OCC
InChIInChI=1S/C36H56N2O12Si2/c1-7-45-51(46-8-2,47-9-3)23-15-13-21-37-33(39)31-25-27(17-19-29(31)35(41)42)28-18-20-30(36(43)44)32(26-28)34(40)38-22-14-16-24-52(48-10-4,49-11-5)50-12-6/h17-20,25-26H,7-16,21-24H2,1-6H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44)
InChIKeyBCXPVXKDPPSXJA-UHFFFAOYSA-N
XLogP5.87
TPSA188.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.02
LogP ≤ 55.87
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 4-[4-carboxy-3-(4-triethoxysilylbutylcarbamoyl)phenyl]-2-(4-triethoxysilylbutylcarbamoyl)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
5-[4-carboxy-3-(3-trimethoxysilylpropylcarbamoyl)phenyl]-2-(3-trimethoxysilylpropylcarbamoyl)benzoic acid
CID 174032167
2-[3-[ethoxy(dimethoxy)silyl]propylcarbamoyl]benzoic acid
CID 174032259
2,5-bis[3-[diethoxy(methyl)silyl]propylcarbamoyl]terephthalic acid
CID 166567624
2-hydroxy-6-(3-triethoxysilylpropylcarbamoyl)benzoic acid
CID 102404606
5-[4-carboxy-3-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoyl]-2-[3-[ethoxy(dimethyl)silyl]propylcarbamoyl]benzoic acid
CID 174032254
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
4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 156689040
5-[(S)-[3-(dihydroxymethyl)-4-(3-triethoxysilylpropylcarbamoyl)phenyl]-hydroxymethyl]-2-[(S)-hydroxy-(3-triethoxysilylpropylamino)methyl]benzoic acid
CID 123489026
N-(4-triethoxysilylbutyl)-4-[4,8,11-tris[4-(4-triethoxysilylbutylcarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzamide
CID 101222395
4-[4-carboxy-3-(prop-2-enylcarbamoyl)phenyl]-2-(prop-2-enylcarbamoyl)benzoic acid
CID 70576867
deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide
CID 162027729

Frequently Asked Questions

What is the IUPAC name of 4-[4-carboxy-3-(4-triethoxysilylbutylcarbamoyl)phenyl]-2-(4-triethoxysilylbutylcarbamoyl)benzoic acid?
The IUPAC name of 4-[4-carboxy-3-(4-triethoxysilylbutylcarbamoyl)phenyl]-2-(4-triethoxysilylbutylcarbamoyl)benzoic acid (CID 158572965) is 4-[4-carboxy-3-(4-triethoxysilylbutylcarbamoyl)phenyl]-2-(4-triethoxysilylbutylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-[4-carboxy-3-(4-triethoxysilylbutylcarbamoyl)phenyl]-2-(4-triethoxysilylbutylcarbamoyl)benzoic acid?
The canonical SMILES for 4-[4-carboxy-3-(4-triethoxysilylbutylcarbamoyl)phenyl]-2-(4-triethoxysilylbutylcarbamoyl)benzoic acid is CCO[Si](CCCCNC(=O)c1cc(-c2ccc(C(=O)O)c(C(=O)NCCCC[Si](OCC)(OCC)OCC)c2)ccc1C(=O)O)(OCC)OCC.
What is the InChIKey of 4-[4-carboxy-3-(4-triethoxysilylbutylcarbamoyl)phenyl]-2-(4-triethoxysilylbutylcarbamoyl)benzoic acid?
The InChIKey is BCXPVXKDPPSXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N2O12Si2/c1-7-45-51(46-8-2,47-9-3)23-15-13-21-37-33(39)31-25-27(17-19-29(31)35(41)42)28-18-20-30(36(43)44)32(26-28)34(40)38-22-14-16-24-52(48-10-4,49-11-5)50-12-6/h17-20,25-26H,7-16,21-24H2,1-6H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44).
What are the key properties of 4-[4-carboxy-3-(4-triethoxysilylbutylcarbamoyl)phenyl]-2-(4-triethoxysilylbutylcarbamoyl)benzoic acid?
4-[4-carboxy-3-(4-triethoxysilylbutylcarbamoyl)phenyl]-2-(4-triethoxysilylbutylcarbamoyl)benzoic acid has a molecular weight of 765.02 g/mol, XLogP of 5.87, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-carboxy-3-(4-triethoxysilylbutylcarbamoyl)phenyl]-2-(4-triethoxysilylbutylcarbamoyl)benzoic acid is sourced from PubChem (CID 158572965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).