2-phenyl-2-[4-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]acetyl chloride

C23H18ClN3O3 — CID 86590906

IUPAC2-phenyl-2-[4-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]acetyl chloride
SMILESO=C(Nc1ccc(C(C(=O)Cl)c2ccccc2)cc1)C1CC(c2cccnc2)=NO1
InChIInChI=1S/C23H18ClN3O3/c24-22(28)21(15-5-2-1-3-6-15)16-8-10-18(11-9-16)26-23(29)20-13-19(27-30-20)17-7-4-12-25-14-17/h1-12,14,20-21H,13H2,(H,26,29)
InChIKeyLISMHSWWLKWSDM-UHFFFAOYSA-N
MW419.87 g/mol
LogP4.11
Rot. Bonds6

About 2-phenyl-2-[4-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]acetyl chloride

2-phenyl-2-[4-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]acetyl chloride (PubChem CID 86590906) has the molecular formula C23H18ClN3O3 and a molecular weight of 419.87 g/mol. Its IUPAC name is 2-phenyl-2-[4-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]acetyl chloride.

Molecular Properties

Compound Name2-phenyl-2-[4-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]acetyl chloride
PubChem CID86590906
Molecular FormulaC23H18ClN3O3
Molecular Weight419.87 g/mol
Exact Mass419.10
IUPAC Name2-phenyl-2-[4-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]acetyl chloride
SMILESO=C(Nc1ccc(C(C(=O)Cl)c2ccccc2)cc1)C1CC(c2cccnc2)=NO1
InChIInChI=1S/C23H18ClN3O3/c24-22(28)21(15-5-2-1-3-6-15)16-8-10-18(11-9-16)26-23(29)20-13-19(27-30-20)17-7-4-12-25-14-17/h1-12,14,20-21H,13H2,(H,26,29)
InChIKeyLISMHSWWLKWSDM-UHFFFAOYSA-N
XLogP4.11
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[4-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]acetyl chloride?
The IUPAC name of 2-phenyl-2-[4-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]acetyl chloride (CID 86590906) is 2-phenyl-2-[4-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]acetyl chloride.
What is the SMILES notation for 2-phenyl-2-[4-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]acetyl chloride?
The canonical SMILES for 2-phenyl-2-[4-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]acetyl chloride is O=C(Nc1ccc(C(C(=O)Cl)c2ccccc2)cc1)C1CC(c2cccnc2)=NO1.
What is the InChIKey of 2-phenyl-2-[4-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]acetyl chloride?
The InChIKey is LISMHSWWLKWSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3/c24-22(28)21(15-5-2-1-3-6-15)16-8-10-18(11-9-16)26-23(29)20-13-19(27-30-20)17-7-4-12-25-14-17/h1-12,14,20-21H,13H2,(H,26,29).
What are the key properties of 2-phenyl-2-[4-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]acetyl chloride?
2-phenyl-2-[4-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]acetyl chloride has a molecular weight of 419.87 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[4-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]acetyl chloride is sourced from PubChem (CID 86590906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).