4-[[(4-carboxy-2,6-dichlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid

C20H17Cl2NO8 — CID 132819883

IUPAC4-[[(4-carboxy-2,6-dichlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid
SMILESO=C(O)CCN(Cc1ccc(C(=O)O)c(C(=O)O)c1)Cc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C20H17Cl2NO8/c21-15-6-11(18(26)27)7-16(22)14(15)9-23(4-3-17(24)25)8-10-1-2-12(19(28)29)13(5-10)20(30)31/h1-2,5-7H,3-4,8-9H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyIDNAEZURSLAALI-UHFFFAOYSA-N
MW470.26 g/mol
LogP3.56
Rot. Bonds10

About 4-[[(4-carboxy-2,6-dichlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid

4-[[(4-carboxy-2,6-dichlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid (PubChem CID 132819883) has the molecular formula C20H17Cl2NO8 and a molecular weight of 470.26 g/mol. Its IUPAC name is 4-[[(4-carboxy-2,6-dichlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid.

Molecular Properties

Compound Name4-[[(4-carboxy-2,6-dichlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid
PubChem CID132819883
Molecular FormulaC20H17Cl2NO8
Molecular Weight470.26 g/mol
Exact Mass469.03
IUPAC Name4-[[(4-carboxy-2,6-dichlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid
SMILESO=C(O)CCN(Cc1ccc(C(=O)O)c(C(=O)O)c1)Cc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C20H17Cl2NO8/c21-15-6-11(18(26)27)7-16(22)14(15)9-23(4-3-17(24)25)8-10-1-2-12(19(28)29)13(5-10)20(30)31/h1-2,5-7H,3-4,8-9H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyIDNAEZURSLAALI-UHFFFAOYSA-N
XLogP3.56
TPSA152.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.26
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-carboxy-2,6-dichlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid?
The IUPAC name of 4-[[(4-carboxy-2,6-dichlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid (CID 132819883) is 4-[[(4-carboxy-2,6-dichlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid.
What is the SMILES notation for 4-[[(4-carboxy-2,6-dichlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid?
The canonical SMILES for 4-[[(4-carboxy-2,6-dichlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid is O=C(O)CCN(Cc1ccc(C(=O)O)c(C(=O)O)c1)Cc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 4-[[(4-carboxy-2,6-dichlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid?
The InChIKey is IDNAEZURSLAALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO8/c21-15-6-11(18(26)27)7-16(22)14(15)9-23(4-3-17(24)25)8-10-1-2-12(19(28)29)13(5-10)20(30)31/h1-2,5-7H,3-4,8-9H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 4-[[(4-carboxy-2,6-dichlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid?
4-[[(4-carboxy-2,6-dichlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid has a molecular weight of 470.26 g/mol, XLogP of 3.56, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-carboxy-2,6-dichlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid is sourced from PubChem (CID 132819883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).