2-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-8-yl)-5,6-dimethyl-1H-benzimidazole

C20H21ClN2O — CID 13051681

IUPAC2-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-8-yl)-5,6-dimethyl-1H-benzimidazole
SMILESCc1cc2nc(-c3cc(Cl)cc4c3OC(C)(C)CC4)[nH]c2cc1C
InChIInChI=1S/C20H21ClN2O/c1-11-7-16-17(8-12(11)2)23-19(22-16)15-10-14(21)9-13-5-6-20(3,4)24-18(13)15/h7-10H,5-6H2,1-4H3,(H,22,23)
InChIKeyRWUZEPQHPUYYCP-UHFFFAOYSA-N
MW340.85 g/mol
LogP5.60
Rot. Bonds1

About 2-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-8-yl)-5,6-dimethyl-1H-benzimidazole

2-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-8-yl)-5,6-dimethyl-1H-benzimidazole (PubChem CID 13051681) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is 2-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-8-yl)-5,6-dimethyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-8-yl)-5,6-dimethyl-1H-benzimidazole
PubChem CID13051681
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name2-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-8-yl)-5,6-dimethyl-1H-benzimidazole
SMILESCc1cc2nc(-c3cc(Cl)cc4c3OC(C)(C)CC4)[nH]c2cc1C
InChIInChI=1S/C20H21ClN2O/c1-11-7-16-17(8-12(11)2)23-19(22-16)15-10-14(21)9-13-5-6-20(3,4)24-18(13)15/h7-10H,5-6H2,1-4H3,(H,22,23)
InChIKeyRWUZEPQHPUYYCP-UHFFFAOYSA-N
XLogP5.60
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.85
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-8-yl)-5,6-dimethyl-1H-benzimidazole?
The IUPAC name of 2-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-8-yl)-5,6-dimethyl-1H-benzimidazole (CID 13051681) is 2-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-8-yl)-5,6-dimethyl-1H-benzimidazole.
What is the SMILES notation for 2-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-8-yl)-5,6-dimethyl-1H-benzimidazole?
The canonical SMILES for 2-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-8-yl)-5,6-dimethyl-1H-benzimidazole is Cc1cc2nc(-c3cc(Cl)cc4c3OC(C)(C)CC4)[nH]c2cc1C.
What is the InChIKey of 2-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-8-yl)-5,6-dimethyl-1H-benzimidazole?
The InChIKey is RWUZEPQHPUYYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O/c1-11-7-16-17(8-12(11)2)23-19(22-16)15-10-14(21)9-13-5-6-20(3,4)24-18(13)15/h7-10H,5-6H2,1-4H3,(H,22,23).
What are the key properties of 2-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-8-yl)-5,6-dimethyl-1H-benzimidazole?
2-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-8-yl)-5,6-dimethyl-1H-benzimidazole has a molecular weight of 340.85 g/mol, XLogP of 5.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-8-yl)-5,6-dimethyl-1H-benzimidazole is sourced from PubChem (CID 13051681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).