tetrasodium;3-[[3-carboxylato-5-(carboxylatomethyl)-2-hydroxyphenyl]-(4-chlorophenyl)methyl]-5-(carboxylatomethyl)-2-hydroxybenzoate

C25H15ClNa4O10 — CID 23386768

IUPACtetrasodium;3-[[3-carboxylato-5-(carboxylatomethyl)-2-hydroxyphenyl]-(4-chlorophenyl)methyl]-5-(carboxylatomethyl)-2-hydroxybenzoate
SMILESO=C([O-])Cc1cc(C(=O)[O-])c(O)c(C(c2ccc(Cl)cc2)c2cc(CC(=O)[O-])cc(C(=O)[O-])c2O)c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C25H19ClO10.4Na/c26-14-3-1-13(2-4-14)21(15-5-11(9-19(27)28)7-17(22(15)31)24(33)34)16-6-12(10-20(29)30)8-18(23(16)32)25(35)36;;;;/h1-8,21,31-32H,9-10H2,(H,27,28)(H,29,30)(H,33,34)(H,35,36);;;;/q;4*+1/p-4
InChIKeyISOONOCBDYWKTH-UHFFFAOYSA-J
MW602.80 g/mol
LogP-13.74
Rot. Bonds9

About tetrasodium;3-[[3-carboxylato-5-(carboxylatomethyl)-2-hydroxyphenyl]-(4-chlorophenyl)methyl]-5-(carboxylatomethyl)-2-hydroxybenzoate

tetrasodium;3-[[3-carboxylato-5-(carboxylatomethyl)-2-hydroxyphenyl]-(4-chlorophenyl)methyl]-5-(carboxylatomethyl)-2-hydroxybenzoate (PubChem CID 23386768) has the molecular formula C25H15ClNa4O10 and a molecular weight of 602.80 g/mol. Its IUPAC name is tetrasodium;3-[[3-carboxylato-5-(carboxylatomethyl)-2-hydroxyphenyl]-(4-chlorophenyl)methyl]-5-(carboxylatomethyl)-2-hydroxybenzoate.

Molecular Properties

Compound Nametetrasodium;3-[[3-carboxylato-5-(carboxylatomethyl)-2-hydroxyphenyl]-(4-chlorophenyl)methyl]-5-(carboxylatomethyl)-2-hydroxybenzoate
PubChem CID23386768
Molecular FormulaC25H15ClNa4O10
Molecular Weight602.80 g/mol
Exact Mass601.99
IUPAC Nametetrasodium;3-[[3-carboxylato-5-(carboxylatomethyl)-2-hydroxyphenyl]-(4-chlorophenyl)methyl]-5-(carboxylatomethyl)-2-hydroxybenzoate
SMILESO=C([O-])Cc1cc(C(=O)[O-])c(O)c(C(c2ccc(Cl)cc2)c2cc(CC(=O)[O-])cc(C(=O)[O-])c2O)c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C25H19ClO10.4Na/c26-14-3-1-13(2-4-14)21(15-5-11(9-19(27)28)7-17(22(15)31)24(33)34)16-6-12(10-20(29)30)8-18(23(16)32)25(35)36;;;;/h1-8,21,31-32H,9-10H2,(H,27,28)(H,29,30)(H,33,34)(H,35,36);;;;/q;4*+1/p-4
InChIKeyISOONOCBDYWKTH-UHFFFAOYSA-J
XLogP-13.74
TPSA200.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.80
LogP ≤ 5-13.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)acetate
CID 5460378
3-[(4-chlorophenyl)-(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 13275321
sodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate
CID 154832871
(4R)-4-azaniumyl-4-(4-chlorophenyl)butanoate
CID 28744424
sodium 2-(4-hydroxyphenyl)acetate
CID 23664575
2-(4-chlorophenyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 8751569
lithium 2-(4-chlorophenyl)-3-methylbutanoate
CID 139900387
2-(3-chlorophenyl)acetate;[(1S)-1-phenylethyl]azanium
CID 139147195
(3S)-3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoate
CID 6926636
3-[1-(4-chlorophenyl)propan-2-yl]phthalate;bis([1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]azanium)
CID 87892122
2-[3-(3-chlorophenyl)phenyl]acetate
CID 7022503
2-(4-chlorophenyl)-N-[(4-chlorophenyl)-[[2-(4-chlorophenyl)acetyl]amino]methyl]acetamide
CID 71459140

Frequently Asked Questions

What is the IUPAC name of tetrasodium;3-[[3-carboxylato-5-(carboxylatomethyl)-2-hydroxyphenyl]-(4-chlorophenyl)methyl]-5-(carboxylatomethyl)-2-hydroxybenzoate?
The IUPAC name of tetrasodium;3-[[3-carboxylato-5-(carboxylatomethyl)-2-hydroxyphenyl]-(4-chlorophenyl)methyl]-5-(carboxylatomethyl)-2-hydroxybenzoate (CID 23386768) is tetrasodium;3-[[3-carboxylato-5-(carboxylatomethyl)-2-hydroxyphenyl]-(4-chlorophenyl)methyl]-5-(carboxylatomethyl)-2-hydroxybenzoate.
What is the SMILES notation for tetrasodium;3-[[3-carboxylato-5-(carboxylatomethyl)-2-hydroxyphenyl]-(4-chlorophenyl)methyl]-5-(carboxylatomethyl)-2-hydroxybenzoate?
The canonical SMILES for tetrasodium;3-[[3-carboxylato-5-(carboxylatomethyl)-2-hydroxyphenyl]-(4-chlorophenyl)methyl]-5-(carboxylatomethyl)-2-hydroxybenzoate is O=C([O-])Cc1cc(C(=O)[O-])c(O)c(C(c2ccc(Cl)cc2)c2cc(CC(=O)[O-])cc(C(=O)[O-])c2O)c1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;3-[[3-carboxylato-5-(carboxylatomethyl)-2-hydroxyphenyl]-(4-chlorophenyl)methyl]-5-(carboxylatomethyl)-2-hydroxybenzoate?
The InChIKey is ISOONOCBDYWKTH-UHFFFAOYSA-J. The full InChI is InChI=1S/C25H19ClO10.4Na/c26-14-3-1-13(2-4-14)21(15-5-11(9-19(27)28)7-17(22(15)31)24(33)34)16-6-12(10-20(29)30)8-18(23(16)32)25(35)36;;;;/h1-8,21,31-32H,9-10H2,(H,27,28)(H,29,30)(H,33,34)(H,35,36);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;3-[[3-carboxylato-5-(carboxylatomethyl)-2-hydroxyphenyl]-(4-chlorophenyl)methyl]-5-(carboxylatomethyl)-2-hydroxybenzoate?
tetrasodium;3-[[3-carboxylato-5-(carboxylatomethyl)-2-hydroxyphenyl]-(4-chlorophenyl)methyl]-5-(carboxylatomethyl)-2-hydroxybenzoate has a molecular weight of 602.80 g/mol, XLogP of -13.74, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;3-[[3-carboxylato-5-(carboxylatomethyl)-2-hydroxyphenyl]-(4-chlorophenyl)methyl]-5-(carboxylatomethyl)-2-hydroxybenzoate is sourced from PubChem (CID 23386768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).