chloroform;methyl 2-[4-(4-bromophenyl)-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate

C26H19BrCl3N3O4 — CID 139089843

IUPACchloroform;methyl 2-[4-(4-bromophenyl)-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cc(-c3ccc(Br)cc3)cc(-c3cc(C(=O)OC)ccn3)n2)c1.ClC(Cl)Cl
InChIInChI=1S/C25H18BrN3O4.CHCl3/c1-32-24(30)16-7-9-27-20(11-16)22-13-18(15-3-5-19(26)6-4-15)14-23(29-22)21-12-17(8-10-28-21)25(31)33-2;2-1(3)4/h3-14H,1-2H3;1H
InChIKeyPWBNAVXZHONXAI-UHFFFAOYSA-N
MW623.72 g/mol
LogP7.19
Rot. Bonds5

About chloroform;methyl 2-[4-(4-bromophenyl)-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate

chloroform;methyl 2-[4-(4-bromophenyl)-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate (PubChem CID 139089843) has the molecular formula C26H19BrCl3N3O4 and a molecular weight of 623.72 g/mol. Its IUPAC name is chloroform;methyl 2-[4-(4-bromophenyl)-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namechloroform;methyl 2-[4-(4-bromophenyl)-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate
PubChem CID139089843
Molecular FormulaC26H19BrCl3N3O4
Molecular Weight623.72 g/mol
Exact Mass620.96
IUPAC Namechloroform;methyl 2-[4-(4-bromophenyl)-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cc(-c3ccc(Br)cc3)cc(-c3cc(C(=O)OC)ccn3)n2)c1.ClC(Cl)Cl
InChIInChI=1S/C25H18BrN3O4.CHCl3/c1-32-24(30)16-7-9-27-20(11-16)22-13-18(15-3-5-19(26)6-4-15)14-23(29-22)21-12-17(8-10-28-21)25(31)33-2;2-1(3)4/h3-14H,1-2H3;1H
InChIKeyPWBNAVXZHONXAI-UHFFFAOYSA-N
XLogP7.19
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.72
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloroform;methyl 2-[4-(4-bromophenyl)-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate?
The IUPAC name of chloroform;methyl 2-[4-(4-bromophenyl)-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate (CID 139089843) is chloroform;methyl 2-[4-(4-bromophenyl)-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate.
What is the SMILES notation for chloroform;methyl 2-[4-(4-bromophenyl)-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate?
The canonical SMILES for chloroform;methyl 2-[4-(4-bromophenyl)-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2cc(-c3ccc(Br)cc3)cc(-c3cc(C(=O)OC)ccn3)n2)c1.ClC(Cl)Cl.
What is the InChIKey of chloroform;methyl 2-[4-(4-bromophenyl)-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate?
The InChIKey is PWBNAVXZHONXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN3O4.CHCl3/c1-32-24(30)16-7-9-27-20(11-16)22-13-18(15-3-5-19(26)6-4-15)14-23(29-22)21-12-17(8-10-28-21)25(31)33-2;2-1(3)4/h3-14H,1-2H3;1H.
What are the key properties of chloroform;methyl 2-[4-(4-bromophenyl)-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate?
chloroform;methyl 2-[4-(4-bromophenyl)-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate has a molecular weight of 623.72 g/mol, XLogP of 7.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;methyl 2-[4-(4-bromophenyl)-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate is sourced from PubChem (CID 139089843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).