[5-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methanone

C21H14Cl3N3O3 — CID 1475767

IUPAC[5-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methanone
SMILESCn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1nnc(COc2ccc(Cl)cc2)o1
InChIInChI=1S/C21H14Cl3N3O3/c1-27-10-12(20(28)16-7-4-14(23)9-17(16)24)8-18(27)21-26-25-19(30-21)11-29-15-5-2-13(22)3-6-15/h2-10H,11H2,1H3
InChIKeyZYNWMWLQWVVZHI-UHFFFAOYSA-N
MW462.72 g/mol
LogP5.85
Rot. Bonds6

About [5-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methanone

[5-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methanone (PubChem CID 1475767) has the molecular formula C21H14Cl3N3O3 and a molecular weight of 462.72 g/mol. Its IUPAC name is [5-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[5-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methanone
PubChem CID1475767
Molecular FormulaC21H14Cl3N3O3
Molecular Weight462.72 g/mol
Exact Mass461.01
IUPAC Name[5-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methanone
SMILESCn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1nnc(COc2ccc(Cl)cc2)o1
InChIInChI=1S/C21H14Cl3N3O3/c1-27-10-12(20(28)16-7-4-14(23)9-17(16)24)8-18(27)21-26-25-19(30-21)11-29-15-5-2-13(22)3-6-15/h2-10H,11H2,1H3
InChIKeyZYNWMWLQWVVZHI-UHFFFAOYSA-N
XLogP5.85
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methanone?
The IUPAC name of [5-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methanone (CID 1475767) is [5-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methanone.
What is the SMILES notation for [5-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methanone?
The canonical SMILES for [5-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methanone is Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1nnc(COc2ccc(Cl)cc2)o1.
What is the InChIKey of [5-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methanone?
The InChIKey is ZYNWMWLQWVVZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3N3O3/c1-27-10-12(20(28)16-7-4-14(23)9-17(16)24)8-18(27)21-26-25-19(30-21)11-29-15-5-2-13(22)3-6-15/h2-10H,11H2,1H3.
What are the key properties of [5-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methanone?
[5-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methanone has a molecular weight of 462.72 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methanone is sourced from PubChem (CID 1475767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).