4-[[(4-carboxy-2-chlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid

C20H18ClNO8 — CID 132819880

IUPAC4-[[(4-carboxy-2-chlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid
SMILESO=C(O)CCN(Cc1ccc(C(=O)O)c(C(=O)O)c1)Cc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C20H18ClNO8/c21-16-8-12(18(25)26)2-3-13(16)10-22(6-5-17(23)24)9-11-1-4-14(19(27)28)15(7-11)20(29)30/h1-4,7-8H,5-6,9-10H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyQLQCUIVHRSOQIQ-UHFFFAOYSA-N
MW435.82 g/mol
LogP2.91
Rot. Bonds10

About 4-[[(4-carboxy-2-chlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid

4-[[(4-carboxy-2-chlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid (PubChem CID 132819880) has the molecular formula C20H18ClNO8 and a molecular weight of 435.82 g/mol. Its IUPAC name is 4-[[(4-carboxy-2-chlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid.

Molecular Properties

Compound Name4-[[(4-carboxy-2-chlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid
PubChem CID132819880
Molecular FormulaC20H18ClNO8
Molecular Weight435.82 g/mol
Exact Mass435.07
IUPAC Name4-[[(4-carboxy-2-chlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid
SMILESO=C(O)CCN(Cc1ccc(C(=O)O)c(C(=O)O)c1)Cc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C20H18ClNO8/c21-16-8-12(18(25)26)2-3-13(16)10-22(6-5-17(23)24)9-11-1-4-14(19(27)28)15(7-11)20(29)30/h1-4,7-8H,5-6,9-10H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyQLQCUIVHRSOQIQ-UHFFFAOYSA-N
XLogP2.91
TPSA152.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.82
LogP ≤ 52.91
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-chlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid?
The IUPAC name of 4-[[(4-carboxy-2-chlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid (CID 132819880) is 4-[[(4-carboxy-2-chlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid.
What is the SMILES notation for 4-[[(4-carboxy-2-chlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid?
The canonical SMILES for 4-[[(4-carboxy-2-chlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid is O=C(O)CCN(Cc1ccc(C(=O)O)c(C(=O)O)c1)Cc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 4-[[(4-carboxy-2-chlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid?
The InChIKey is QLQCUIVHRSOQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO8/c21-16-8-12(18(25)26)2-3-13(16)10-22(6-5-17(23)24)9-11-1-4-14(19(27)28)15(7-11)20(29)30/h1-4,7-8H,5-6,9-10H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 4-[[(4-carboxy-2-chlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid?
4-[[(4-carboxy-2-chlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid has a molecular weight of 435.82 g/mol, XLogP of 2.91, 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-chlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid is sourced from PubChem (CID 132819880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).