[2,4-dibromo-6-[(pyridine-3-carbonylamino)methyl]phenyl] 2-chlorobenzoate

C20H13Br2ClN2O3 — CID 134135384

IUPAC[2,4-dibromo-6-[(pyridine-3-carbonylamino)methyl]phenyl] 2-chlorobenzoate
SMILESO=C(NCc1cc(Br)cc(Br)c1OC(=O)c1ccccc1Cl)c1cccnc1
InChIInChI=1S/C20H13Br2ClN2O3/c21-14-8-13(11-25-19(26)12-4-3-7-24-10-12)18(16(22)9-14)28-20(27)15-5-1-2-6-17(15)23/h1-10H,11H2,(H,25,26)
InChIKeyDVOHMILXSCUXQY-UHFFFAOYSA-N
MW524.60 g/mol
LogP5.41
Rot. Bonds5

About [2,4-dibromo-6-[(pyridine-3-carbonylamino)methyl]phenyl] 2-chlorobenzoate

[2,4-dibromo-6-[(pyridine-3-carbonylamino)methyl]phenyl] 2-chlorobenzoate (PubChem CID 134135384) has the molecular formula C20H13Br2ClN2O3 and a molecular weight of 524.60 g/mol. Its IUPAC name is [2,4-dibromo-6-[(pyridine-3-carbonylamino)methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[(pyridine-3-carbonylamino)methyl]phenyl] 2-chlorobenzoate
PubChem CID134135384
Molecular FormulaC20H13Br2ClN2O3
Molecular Weight524.60 g/mol
Exact Mass521.90
IUPAC Name[2,4-dibromo-6-[(pyridine-3-carbonylamino)methyl]phenyl] 2-chlorobenzoate
SMILESO=C(NCc1cc(Br)cc(Br)c1OC(=O)c1ccccc1Cl)c1cccnc1
InChIInChI=1S/C20H13Br2ClN2O3/c21-14-8-13(11-25-19(26)12-4-3-7-24-10-12)18(16(22)9-14)28-20(27)15-5-1-2-6-17(15)23/h1-10H,11H2,(H,25,26)
InChIKeyDVOHMILXSCUXQY-UHFFFAOYSA-N
XLogP5.41
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(pyridine-3-carbonylamino)methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [2,4-dibromo-6-[(pyridine-3-carbonylamino)methyl]phenyl] 2-chlorobenzoate (CID 134135384) is [2,4-dibromo-6-[(pyridine-3-carbonylamino)methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [2,4-dibromo-6-[(pyridine-3-carbonylamino)methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [2,4-dibromo-6-[(pyridine-3-carbonylamino)methyl]phenyl] 2-chlorobenzoate is O=C(NCc1cc(Br)cc(Br)c1OC(=O)c1ccccc1Cl)c1cccnc1.
What is the InChIKey of [2,4-dibromo-6-[(pyridine-3-carbonylamino)methyl]phenyl] 2-chlorobenzoate?
The InChIKey is DVOHMILXSCUXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br2ClN2O3/c21-14-8-13(11-25-19(26)12-4-3-7-24-10-12)18(16(22)9-14)28-20(27)15-5-1-2-6-17(15)23/h1-10H,11H2,(H,25,26).
What are the key properties of [2,4-dibromo-6-[(pyridine-3-carbonylamino)methyl]phenyl] 2-chlorobenzoate?
[2,4-dibromo-6-[(pyridine-3-carbonylamino)methyl]phenyl] 2-chlorobenzoate has a molecular weight of 524.60 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[(pyridine-3-carbonylamino)methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 134135384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).