2-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole

C22H21ClN2O — CID 118728794

IUPAC2-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(C3=C(Cl)c4cc(C)c(C)cc4CCC3)o2)cc1
InChIInChI=1S/C22H21ClN2O/c1-13-7-9-16(10-8-13)21-24-25-22(26-21)18-6-4-5-17-11-14(2)15(3)12-19(17)20(18)23/h7-12H,4-6H2,1-3H3
InChIKeyJXFMAFAPTUZGBZ-UHFFFAOYSA-N
MW364.88 g/mol
LogP6.11
Rot. Bonds2

About 2-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole

2-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 118728794) has the molecular formula C22H21ClN2O and a molecular weight of 364.88 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID118728794
Molecular FormulaC22H21ClN2O
Molecular Weight364.88 g/mol
Exact Mass364.13
IUPAC Name2-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(C3=C(Cl)c4cc(C)c(C)cc4CCC3)o2)cc1
InChIInChI=1S/C22H21ClN2O/c1-13-7-9-16(10-8-13)21-24-25-22(26-21)18-6-4-5-17-11-14(2)15(3)12-19(17)20(18)23/h7-12H,4-6H2,1-3H3
InChIKeyJXFMAFAPTUZGBZ-UHFFFAOYSA-N
XLogP6.11
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.88
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 118728794) is 2-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(C3=C(Cl)c4cc(C)c(C)cc4CCC3)o2)cc1.
What is the InChIKey of 2-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is JXFMAFAPTUZGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O/c1-13-7-9-16(10-8-13)21-24-25-22(26-21)18-6-4-5-17-11-14(2)15(3)12-19(17)20(18)23/h7-12H,4-6H2,1-3H3.
What are the key properties of 2-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 364.88 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 118728794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).