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

C21H15Cl2N3O3 — CID 1475751

IUPAC(2,4-dichlorophenyl)-[1-methyl-5-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone
SMILESCn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1nnc(COc2ccccc2)o1
InChIInChI=1S/C21H15Cl2N3O3/c1-26-11-13(20(27)16-8-7-14(22)10-17(16)23)9-18(26)21-25-24-19(29-21)12-28-15-5-3-2-4-6-15/h2-11H,12H2,1H3
InChIKeyNFBWJXWVFFKFLY-UHFFFAOYSA-N
MW428.28 g/mol
LogP5.19
Rot. Bonds6

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

(2,4-dichlorophenyl)-[1-methyl-5-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone (PubChem CID 1475751) has the molecular formula C21H15Cl2N3O3 and a molecular weight of 428.28 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-[1-methyl-5-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)-[1-methyl-5-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone
PubChem CID1475751
Molecular FormulaC21H15Cl2N3O3
Molecular Weight428.28 g/mol
Exact Mass427.05
IUPAC Name(2,4-dichlorophenyl)-[1-methyl-5-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone
SMILESCn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1nnc(COc2ccccc2)o1
InChIInChI=1S/C21H15Cl2N3O3/c1-26-11-13(20(27)16-8-7-14(22)10-17(16)23)9-18(26)21-25-24-19(29-21)12-28-15-5-3-2-4-6-15/h2-11H,12H2,1H3
InChIKeyNFBWJXWVFFKFLY-UHFFFAOYSA-N
XLogP5.19
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.28
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-[1-methyl-5-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone?
The IUPAC name of (2,4-dichlorophenyl)-[1-methyl-5-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone (CID 1475751) is (2,4-dichlorophenyl)-[1-methyl-5-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone.
What is the SMILES notation for (2,4-dichlorophenyl)-[1-methyl-5-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)-[1-methyl-5-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone is Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1nnc(COc2ccccc2)o1.
What is the InChIKey of (2,4-dichlorophenyl)-[1-methyl-5-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone?
The InChIKey is NFBWJXWVFFKFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O3/c1-26-11-13(20(27)16-8-7-14(22)10-17(16)23)9-18(26)21-25-24-19(29-21)12-28-15-5-3-2-4-6-15/h2-11H,12H2,1H3.
What are the key properties of (2,4-dichlorophenyl)-[1-methyl-5-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone?
(2,4-dichlorophenyl)-[1-methyl-5-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone has a molecular weight of 428.28 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)-[1-methyl-5-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone is sourced from PubChem (CID 1475751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).