2-(4,5-dichloro-2-nitrophenyl)-2-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioic acid

C24H18Cl2N4O6 — CID 67946272

IUPAC2-(4,5-dichloro-2-nitrophenyl)-2-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioic acid
SMILESCc1nc2cnccc2n1-c1ccc(C(C)C(C(=O)O)(C(=O)O)c2cc(Cl)c(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H18Cl2N4O6/c1-12(14-3-5-15(6-4-14)29-13(2)28-19-11-27-8-7-20(19)29)24(22(31)32,23(33)34)16-9-17(25)18(26)10-21(16)30(35)36/h3-12H,1-2H3,(H,31,32)(H,33,34)
InChIKeyTUWMDOJJSRBJJL-UHFFFAOYSA-N
MW529.34 g/mol
LogP5.15
Rot. Bonds7

About 2-(4,5-dichloro-2-nitrophenyl)-2-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioic acid

2-(4,5-dichloro-2-nitrophenyl)-2-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioic acid (PubChem CID 67946272) has the molecular formula C24H18Cl2N4O6 and a molecular weight of 529.34 g/mol. Its IUPAC name is 2-(4,5-dichloro-2-nitrophenyl)-2-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioic acid.

Molecular Properties

Compound Name2-(4,5-dichloro-2-nitrophenyl)-2-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioic acid
PubChem CID67946272
Molecular FormulaC24H18Cl2N4O6
Molecular Weight529.34 g/mol
Exact Mass528.06
IUPAC Name2-(4,5-dichloro-2-nitrophenyl)-2-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioic acid
SMILESCc1nc2cnccc2n1-c1ccc(C(C)C(C(=O)O)(C(=O)O)c2cc(Cl)c(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H18Cl2N4O6/c1-12(14-3-5-15(6-4-14)29-13(2)28-19-11-27-8-7-20(19)29)24(22(31)32,23(33)34)16-9-17(25)18(26)10-21(16)30(35)36/h3-12H,1-2H3,(H,31,32)(H,33,34)
InChIKeyTUWMDOJJSRBJJL-UHFFFAOYSA-N
XLogP5.15
TPSA148.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.34
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-2-nitrophenyl)-2-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioic acid?
The IUPAC name of 2-(4,5-dichloro-2-nitrophenyl)-2-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioic acid (CID 67946272) is 2-(4,5-dichloro-2-nitrophenyl)-2-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioic acid.
What is the SMILES notation for 2-(4,5-dichloro-2-nitrophenyl)-2-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioic acid?
The canonical SMILES for 2-(4,5-dichloro-2-nitrophenyl)-2-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioic acid is Cc1nc2cnccc2n1-c1ccc(C(C)C(C(=O)O)(C(=O)O)c2cc(Cl)c(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4,5-dichloro-2-nitrophenyl)-2-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioic acid?
The InChIKey is TUWMDOJJSRBJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4O6/c1-12(14-3-5-15(6-4-14)29-13(2)28-19-11-27-8-7-20(19)29)24(22(31)32,23(33)34)16-9-17(25)18(26)10-21(16)30(35)36/h3-12H,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 2-(4,5-dichloro-2-nitrophenyl)-2-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioic acid?
2-(4,5-dichloro-2-nitrophenyl)-2-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioic acid has a molecular weight of 529.34 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-2-nitrophenyl)-2-[1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioic acid is sourced from PubChem (CID 67946272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).