4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-2-methoxy-5-methylaniline

C23H19Cl2N3O2 — CID 15990036

IUPAC4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-2-methoxy-5-methylaniline
SMILESCOc1cc(Cl)c(C)cc1NC(c1ccccc1)c1nnc(-c2ccccc2Cl)o1
InChIInChI=1S/C23H19Cl2N3O2/c1-14-12-19(20(29-2)13-18(14)25)26-21(15-8-4-3-5-9-15)23-28-27-22(30-23)16-10-6-7-11-17(16)24/h3-13,21,26H,1-2H3
InChIKeyWITRQPKEOLNDTH-UHFFFAOYSA-N
MW440.33 g/mol
LogP6.56
Rot. Bonds6

About 4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-2-methoxy-5-methylaniline

4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-2-methoxy-5-methylaniline (PubChem CID 15990036) has the molecular formula C23H19Cl2N3O2 and a molecular weight of 440.33 g/mol. Its IUPAC name is 4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-2-methoxy-5-methylaniline.

Molecular Properties

Compound Name4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-2-methoxy-5-methylaniline
PubChem CID15990036
Molecular FormulaC23H19Cl2N3O2
Molecular Weight440.33 g/mol
Exact Mass439.09
IUPAC Name4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-2-methoxy-5-methylaniline
SMILESCOc1cc(Cl)c(C)cc1NC(c1ccccc1)c1nnc(-c2ccccc2Cl)o1
InChIInChI=1S/C23H19Cl2N3O2/c1-14-12-19(20(29-2)13-18(14)25)26-21(15-8-4-3-5-9-15)23-28-27-22(30-23)16-10-6-7-11-17(16)24/h3-13,21,26H,1-2H3
InChIKeyWITRQPKEOLNDTH-UHFFFAOYSA-N
XLogP6.56
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.33
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-2-methoxy-5-methylaniline?
The IUPAC name of 4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-2-methoxy-5-methylaniline (CID 15990036) is 4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-2-methoxy-5-methylaniline.
What is the SMILES notation for 4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-2-methoxy-5-methylaniline?
The canonical SMILES for 4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-2-methoxy-5-methylaniline is COc1cc(Cl)c(C)cc1NC(c1ccccc1)c1nnc(-c2ccccc2Cl)o1.
What is the InChIKey of 4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-2-methoxy-5-methylaniline?
The InChIKey is WITRQPKEOLNDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O2/c1-14-12-19(20(29-2)13-18(14)25)26-21(15-8-4-3-5-9-15)23-28-27-22(30-23)16-10-6-7-11-17(16)24/h3-13,21,26H,1-2H3.
What are the key properties of 4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-2-methoxy-5-methylaniline?
4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-2-methoxy-5-methylaniline has a molecular weight of 440.33 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-2-methoxy-5-methylaniline is sourced from PubChem (CID 15990036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).