bis(2-(2-carboxy-5-chloroanilino)-4-chlorobenzoate);hydron

C28H18Cl4N2O8 — CID 139054631

IUPACbis(2-(2-carboxy-5-chloroanilino)-4-chlorobenzoate);hydron
SMILESO=C([O-])c1ccc(Cl)cc1Nc1cc(Cl)ccc1C(=O)O.O=C([O-])c1ccc(Cl)cc1Nc1cc(Cl)ccc1C(=O)O.[H+].[H+]
InChIInChI=1S/2C14H9Cl2NO4/c2*15-7-1-3-9(13(18)19)11(5-7)17-12-6-8(16)2-4-10(12)14(20)21/h2*1-6,17H,(H,18,19)(H,20,21)
InChIKeyHNNLUDYKTJOOKU-UHFFFAOYSA-N
MW652.27 g/mol
LogP5.82
Rot. Bonds8

About bis(2-(2-carboxy-5-chloroanilino)-4-chlorobenzoate);hydron

bis(2-(2-carboxy-5-chloroanilino)-4-chlorobenzoate);hydron (PubChem CID 139054631) has the molecular formula C28H18Cl4N2O8 and a molecular weight of 652.27 g/mol. Its IUPAC name is bis(2-(2-carboxy-5-chloroanilino)-4-chlorobenzoate);hydron.

Molecular Properties

Compound Namebis(2-(2-carboxy-5-chloroanilino)-4-chlorobenzoate);hydron
PubChem CID139054631
Molecular FormulaC28H18Cl4N2O8
Molecular Weight652.27 g/mol
Exact Mass649.98
IUPAC Namebis(2-(2-carboxy-5-chloroanilino)-4-chlorobenzoate);hydron
SMILESO=C([O-])c1ccc(Cl)cc1Nc1cc(Cl)ccc1C(=O)O.O=C([O-])c1ccc(Cl)cc1Nc1cc(Cl)ccc1C(=O)O.[H+].[H+]
InChIInChI=1S/2C14H9Cl2NO4/c2*15-7-1-3-9(13(18)19)11(5-7)17-12-6-8(16)2-4-10(12)14(20)21/h2*1-6,17H,(H,18,19)(H,20,21)
InChIKeyHNNLUDYKTJOOKU-UHFFFAOYSA-N
XLogP5.82
TPSA178.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.27
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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2-anilinobenzoic acid;4-chloro-2-iodobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of bis(2-(2-carboxy-5-chloroanilino)-4-chlorobenzoate);hydron?
The IUPAC name of bis(2-(2-carboxy-5-chloroanilino)-4-chlorobenzoate);hydron (CID 139054631) is bis(2-(2-carboxy-5-chloroanilino)-4-chlorobenzoate);hydron.
What is the SMILES notation for bis(2-(2-carboxy-5-chloroanilino)-4-chlorobenzoate);hydron?
The canonical SMILES for bis(2-(2-carboxy-5-chloroanilino)-4-chlorobenzoate);hydron is O=C([O-])c1ccc(Cl)cc1Nc1cc(Cl)ccc1C(=O)O.O=C([O-])c1ccc(Cl)cc1Nc1cc(Cl)ccc1C(=O)O.[H+].[H+].
What is the InChIKey of bis(2-(2-carboxy-5-chloroanilino)-4-chlorobenzoate);hydron?
The InChIKey is HNNLUDYKTJOOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H9Cl2NO4/c2*15-7-1-3-9(13(18)19)11(5-7)17-12-6-8(16)2-4-10(12)14(20)21/h2*1-6,17H,(H,18,19)(H,20,21).
What are the key properties of bis(2-(2-carboxy-5-chloroanilino)-4-chlorobenzoate);hydron?
bis(2-(2-carboxy-5-chloroanilino)-4-chlorobenzoate);hydron has a molecular weight of 652.27 g/mol, XLogP of 5.82, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2-carboxy-5-chloroanilino)-4-chlorobenzoate);hydron is sourced from PubChem (CID 139054631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).