4-[[(4-bromophenyl)methyl-(carboxymethyl)amino]methyl]phthalic acid

C18H16BrNO6 — CID 122189616

IUPAC4-[[(4-bromophenyl)methyl-(carboxymethyl)amino]methyl]phthalic acid
SMILESO=C(O)CN(Cc1ccc(Br)cc1)Cc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C18H16BrNO6/c19-13-4-1-11(2-5-13)8-20(10-16(21)22)9-12-3-6-14(17(23)24)15(7-12)18(25)26/h1-7H,8-10H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyLCVQQQOKRHAZTE-UHFFFAOYSA-N
MW422.23 g/mol
LogP2.93
Rot. Bonds8

About 4-[[(4-bromophenyl)methyl-(carboxymethyl)amino]methyl]phthalic acid

4-[[(4-bromophenyl)methyl-(carboxymethyl)amino]methyl]phthalic acid (PubChem CID 122189616) has the molecular formula C18H16BrNO6 and a molecular weight of 422.23 g/mol. Its IUPAC name is 4-[[(4-bromophenyl)methyl-(carboxymethyl)amino]methyl]phthalic acid.

Molecular Properties

Compound Name4-[[(4-bromophenyl)methyl-(carboxymethyl)amino]methyl]phthalic acid
PubChem CID122189616
Molecular FormulaC18H16BrNO6
Molecular Weight422.23 g/mol
Exact Mass421.02
IUPAC Name4-[[(4-bromophenyl)methyl-(carboxymethyl)amino]methyl]phthalic acid
SMILESO=C(O)CN(Cc1ccc(Br)cc1)Cc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C18H16BrNO6/c19-13-4-1-11(2-5-13)8-20(10-16(21)22)9-12-3-6-14(17(23)24)15(7-12)18(25)26/h1-7H,8-10H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyLCVQQQOKRHAZTE-UHFFFAOYSA-N
XLogP2.93
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromophenyl)methyl-(carboxymethyl)amino]methyl]phthalic acid?
The IUPAC name of 4-[[(4-bromophenyl)methyl-(carboxymethyl)amino]methyl]phthalic acid (CID 122189616) is 4-[[(4-bromophenyl)methyl-(carboxymethyl)amino]methyl]phthalic acid.
What is the SMILES notation for 4-[[(4-bromophenyl)methyl-(carboxymethyl)amino]methyl]phthalic acid?
The canonical SMILES for 4-[[(4-bromophenyl)methyl-(carboxymethyl)amino]methyl]phthalic acid is O=C(O)CN(Cc1ccc(Br)cc1)Cc1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[[(4-bromophenyl)methyl-(carboxymethyl)amino]methyl]phthalic acid?
The InChIKey is LCVQQQOKRHAZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO6/c19-13-4-1-11(2-5-13)8-20(10-16(21)22)9-12-3-6-14(17(23)24)15(7-12)18(25)26/h1-7H,8-10H2,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 4-[[(4-bromophenyl)methyl-(carboxymethyl)amino]methyl]phthalic acid?
4-[[(4-bromophenyl)methyl-(carboxymethyl)amino]methyl]phthalic acid has a molecular weight of 422.23 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromophenyl)methyl-(carboxymethyl)amino]methyl]phthalic acid is sourced from PubChem (CID 122189616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).