trisodium;4-[[N-(2-carboxylatoethyl)-4-phenylanilino]methyl]phthalate

C24H18NNa3O6 — CID 134131590

IUPACtrisodium;4-[[N-(2-carboxylatoethyl)-4-phenylanilino]methyl]phthalate
SMILESO=C([O-])CCN(Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1ccc(-c2ccccc2)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C24H21NO6.3Na/c26-22(27)12-13-25(15-16-6-11-20(23(28)29)21(14-16)24(30)31)19-9-7-18(8-10-19)17-4-2-1-3-5-17;;;/h1-11,14H,12-13,15H2,(H,26,27)(H,28,29)(H,30,31);;;/q;3*+1/p-3
InChIKeySYECWCIPLPBQFL-UHFFFAOYSA-K
MW485.38 g/mol
LogP-8.76
Rot. Bonds9

About trisodium;4-[[N-(2-carboxylatoethyl)-4-phenylanilino]methyl]phthalate

trisodium;4-[[N-(2-carboxylatoethyl)-4-phenylanilino]methyl]phthalate (PubChem CID 134131590) has the molecular formula C24H18NNa3O6 and a molecular weight of 485.38 g/mol. Its IUPAC name is trisodium;4-[[N-(2-carboxylatoethyl)-4-phenylanilino]methyl]phthalate.

Molecular Properties

Compound Nametrisodium;4-[[N-(2-carboxylatoethyl)-4-phenylanilino]methyl]phthalate
PubChem CID134131590
Molecular FormulaC24H18NNa3O6
Molecular Weight485.38 g/mol
Exact Mass485.08
IUPAC Nametrisodium;4-[[N-(2-carboxylatoethyl)-4-phenylanilino]methyl]phthalate
SMILESO=C([O-])CCN(Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1ccc(-c2ccccc2)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C24H21NO6.3Na/c26-22(27)12-13-25(15-16-6-11-20(23(28)29)21(14-16)24(30)31)19-9-7-18(8-10-19)17-4-2-1-3-5-17;;;/h1-11,14H,12-13,15H2,(H,26,27)(H,28,29)(H,30,31);;;/q;3*+1/p-3
InChIKeySYECWCIPLPBQFL-UHFFFAOYSA-K
XLogP-8.76
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 5-8.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

disodium;4-phenylphthalate
CID 134868344
trisodium;4-[[(2-bromophenyl)methyl-(2-carboxylatoethyl)amino]methyl]phthalate
CID 134130725
trisodium;4-[[2-carboxylatoethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phthalate
CID 134131053
sodium 4-phenyl-2-[[N-(3-phenylpropanoyl)anilino]methyl]benzoate
CID 68518284
tetrasodium;4-[[2-carboxylatoethyl-[(2,6-dibromo-4-carboxylatophenyl)methyl]amino]methyl]phthalate
CID 134130839
disodium;bis(3-(4-phenylphenyl)propanoate);hydrate
CID 159268248
trisodium;4-[[carboxylatomethyl(prop-2-enyl)amino]methyl]phthalate
CID 122189595
trisodium;4-[[(2-bromophenyl)methyl-(carboxylatomethyl)amino]methyl]phthalate
CID 122189611
2-methyl-4-phenylbenzoate
CID 21114953
disodium;4,5-diphenylphthalate
CID 134868371
2-[(4-phenylphenyl)methyl]benzoate
CID 2290992
4-[N-[(4-methylphenyl)methyl]anilino]butanoic acid
CID 60839271

Frequently Asked Questions

What is the IUPAC name of trisodium;4-[[N-(2-carboxylatoethyl)-4-phenylanilino]methyl]phthalate?
The IUPAC name of trisodium;4-[[N-(2-carboxylatoethyl)-4-phenylanilino]methyl]phthalate (CID 134131590) is trisodium;4-[[N-(2-carboxylatoethyl)-4-phenylanilino]methyl]phthalate.
What is the SMILES notation for trisodium;4-[[N-(2-carboxylatoethyl)-4-phenylanilino]methyl]phthalate?
The canonical SMILES for trisodium;4-[[N-(2-carboxylatoethyl)-4-phenylanilino]methyl]phthalate is O=C([O-])CCN(Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1ccc(-c2ccccc2)cc1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-[[N-(2-carboxylatoethyl)-4-phenylanilino]methyl]phthalate?
The InChIKey is SYECWCIPLPBQFL-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H21NO6.3Na/c26-22(27)12-13-25(15-16-6-11-20(23(28)29)21(14-16)24(30)31)19-9-7-18(8-10-19)17-4-2-1-3-5-17;;;/h1-11,14H,12-13,15H2,(H,26,27)(H,28,29)(H,30,31);;;/q;3*+1/p-3.
What are the key properties of trisodium;4-[[N-(2-carboxylatoethyl)-4-phenylanilino]methyl]phthalate?
trisodium;4-[[N-(2-carboxylatoethyl)-4-phenylanilino]methyl]phthalate has a molecular weight of 485.38 g/mol, XLogP of -8.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-[[N-(2-carboxylatoethyl)-4-phenylanilino]methyl]phthalate is sourced from PubChem (CID 134131590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).