4-benzyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole

C21H19ClN2O — CID 15990650

IUPAC4-benzyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole
SMILESClc1ccccc1Cn1cccc1C1=NC(Cc2ccccc2)CO1
InChIInChI=1S/C21H19ClN2O/c22-19-10-5-4-9-17(19)14-24-12-6-11-20(24)21-23-18(15-25-21)13-16-7-2-1-3-8-16/h1-12,18H,13-15H2
InChIKeyIPAHDLMEEKECOM-UHFFFAOYSA-N
MW350.85 g/mol
LogP4.58
Rot. Bonds5

About 4-benzyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole

4-benzyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 15990650) has the molecular formula C21H19ClN2O and a molecular weight of 350.85 g/mol. Its IUPAC name is 4-benzyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-benzyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole
PubChem CID15990650
Molecular FormulaC21H19ClN2O
Molecular Weight350.85 g/mol
Exact Mass350.12
IUPAC Name4-benzyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole
SMILESClc1ccccc1Cn1cccc1C1=NC(Cc2ccccc2)CO1
InChIInChI=1S/C21H19ClN2O/c22-19-10-5-4-9-17(19)14-24-12-6-11-20(24)21-23-18(15-25-21)13-16-7-2-1-3-8-16/h1-12,18H,13-15H2
InChIKeyIPAHDLMEEKECOM-UHFFFAOYSA-N
XLogP4.58
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-benzyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole (CID 15990650) is 4-benzyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-benzyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-benzyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole is Clc1ccccc1Cn1cccc1C1=NC(Cc2ccccc2)CO1.
What is the InChIKey of 4-benzyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is IPAHDLMEEKECOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O/c22-19-10-5-4-9-17(19)14-24-12-6-11-20(24)21-23-18(15-25-21)13-16-7-2-1-3-8-16/h1-12,18H,13-15H2.
What are the key properties of 4-benzyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
4-benzyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 350.85 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 15990650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).