[4-(4-bromophenyl)-4-oxobutyl] 2-chloropyridine-3-carboxylate

C16H13BrClNO3 — CID 2449222

IUPAC[4-(4-bromophenyl)-4-oxobutyl] 2-chloropyridine-3-carboxylate
SMILESO=C(CCCOC(=O)c1cccnc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrClNO3/c17-12-7-5-11(6-8-12)14(20)4-2-10-22-16(21)13-3-1-9-19-15(13)18/h1,3,5-9H,2,4,10H2
InChIKeyHOKVAHYSBQTBQX-UHFFFAOYSA-N
MW382.64 g/mol
LogP4.32
Rot. Bonds6

About [4-(4-bromophenyl)-4-oxobutyl] 2-chloropyridine-3-carboxylate

[4-(4-bromophenyl)-4-oxobutyl] 2-chloropyridine-3-carboxylate (PubChem CID 2449222) has the molecular formula C16H13BrClNO3 and a molecular weight of 382.64 g/mol. Its IUPAC name is [4-(4-bromophenyl)-4-oxobutyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[4-(4-bromophenyl)-4-oxobutyl] 2-chloropyridine-3-carboxylate
PubChem CID2449222
Molecular FormulaC16H13BrClNO3
Molecular Weight382.64 g/mol
Exact Mass380.98
IUPAC Name[4-(4-bromophenyl)-4-oxobutyl] 2-chloropyridine-3-carboxylate
SMILESO=C(CCCOC(=O)c1cccnc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrClNO3/c17-12-7-5-11(6-8-12)14(20)4-2-10-22-16(21)13-3-1-9-19-15(13)18/h1,3,5-9H,2,4,10H2
InChIKeyHOKVAHYSBQTBQX-UHFFFAOYSA-N
XLogP4.32
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.64
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)-4-oxobutyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [4-(4-bromophenyl)-4-oxobutyl] 2-chloropyridine-3-carboxylate (CID 2449222) is [4-(4-bromophenyl)-4-oxobutyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [4-(4-bromophenyl)-4-oxobutyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [4-(4-bromophenyl)-4-oxobutyl] 2-chloropyridine-3-carboxylate is O=C(CCCOC(=O)c1cccnc1Cl)c1ccc(Br)cc1.
What is the InChIKey of [4-(4-bromophenyl)-4-oxobutyl] 2-chloropyridine-3-carboxylate?
The InChIKey is HOKVAHYSBQTBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO3/c17-12-7-5-11(6-8-12)14(20)4-2-10-22-16(21)13-3-1-9-19-15(13)18/h1,3,5-9H,2,4,10H2.
What are the key properties of [4-(4-bromophenyl)-4-oxobutyl] 2-chloropyridine-3-carboxylate?
[4-(4-bromophenyl)-4-oxobutyl] 2-chloropyridine-3-carboxylate has a molecular weight of 382.64 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)-4-oxobutyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2449222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).