6-[3-(2-ethenyl-3,4-dimethoxyphenyl)-6,7-dimethoxy-4-methylnaphthalen-1-yl]-1H-benzimidazole

C30H28N2O4 — CID 90191253

IUPAC6-[3-(2-ethenyl-3,4-dimethoxyphenyl)-6,7-dimethoxy-4-methylnaphthalen-1-yl]-1H-benzimidazole
SMILESC=Cc1c(-c2cc(-c3ccc4nc[nH]c4c3)c3cc(OC)c(OC)cc3c2C)ccc(OC)c1OC
InChIInChI=1S/C30H28N2O4/c1-7-19-20(9-11-27(33-3)30(19)36-6)21-13-23(18-8-10-25-26(12-18)32-16-31-25)24-15-29(35-5)28(34-4)14-22(24)17(21)2/h7-16H,1H2,2-6H3,(H,31,32)
InChIKeyZCBBATPSBSZOOF-UHFFFAOYSA-N
MW480.56 g/mol
LogP7.04
Rot. Bonds7

About 6-[3-(2-ethenyl-3,4-dimethoxyphenyl)-6,7-dimethoxy-4-methylnaphthalen-1-yl]-1H-benzimidazole

6-[3-(2-ethenyl-3,4-dimethoxyphenyl)-6,7-dimethoxy-4-methylnaphthalen-1-yl]-1H-benzimidazole (PubChem CID 90191253) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is 6-[3-(2-ethenyl-3,4-dimethoxyphenyl)-6,7-dimethoxy-4-methylnaphthalen-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[3-(2-ethenyl-3,4-dimethoxyphenyl)-6,7-dimethoxy-4-methylnaphthalen-1-yl]-1H-benzimidazole
PubChem CID90191253
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Name6-[3-(2-ethenyl-3,4-dimethoxyphenyl)-6,7-dimethoxy-4-methylnaphthalen-1-yl]-1H-benzimidazole
SMILESC=Cc1c(-c2cc(-c3ccc4nc[nH]c4c3)c3cc(OC)c(OC)cc3c2C)ccc(OC)c1OC
InChIInChI=1S/C30H28N2O4/c1-7-19-20(9-11-27(33-3)30(19)36-6)21-13-23(18-8-10-25-26(12-18)32-16-31-25)24-15-29(35-5)28(34-4)14-22(24)17(21)2/h7-16H,1H2,2-6H3,(H,31,32)
InChIKeyZCBBATPSBSZOOF-UHFFFAOYSA-N
XLogP7.04
TPSA65.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-(6,7-dimethoxy-1-methylnaphthalen-2-yl)-3-ethenyl-4,5-dimethoxyphenyl]-1H-benzimidazole
CID 90191252
9-(3H-benzimidazol-5-yl)-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium
CID 70875903
6-(2-methoxy-3-pyridinyl)-1H-benzimidazole
CID 50963824
[9-(3H-benzimidazol-5-yl)-2,3,7-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-8-yl]methanol
CID 58064924
ethane;6-ethenyl-1H-benzimidazole
CID 145471752
6-(4-methylsulfonylphenyl)-1H-benzimidazole
CID 39830614
N-(2,4-dimethoxy-3-methylphenyl)-3H-benzimidazole-5-carboxamide
CID 110792971
(E)-3-[4-(3H-benzimidazol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid
CID 59031318
N-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-sulfonamide
CID 110760043
4,5-dimethoxy-1H-benzimidazole
CID 54423692
2-(3H-benzimidazol-5-yl)phenol
CID 162260962
6-[4-(5-methylthiophen-3-yl)phenyl]-1H-benzimidazole
CID 175227051

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-ethenyl-3,4-dimethoxyphenyl)-6,7-dimethoxy-4-methylnaphthalen-1-yl]-1H-benzimidazole?
The IUPAC name of 6-[3-(2-ethenyl-3,4-dimethoxyphenyl)-6,7-dimethoxy-4-methylnaphthalen-1-yl]-1H-benzimidazole (CID 90191253) is 6-[3-(2-ethenyl-3,4-dimethoxyphenyl)-6,7-dimethoxy-4-methylnaphthalen-1-yl]-1H-benzimidazole.
What is the SMILES notation for 6-[3-(2-ethenyl-3,4-dimethoxyphenyl)-6,7-dimethoxy-4-methylnaphthalen-1-yl]-1H-benzimidazole?
The canonical SMILES for 6-[3-(2-ethenyl-3,4-dimethoxyphenyl)-6,7-dimethoxy-4-methylnaphthalen-1-yl]-1H-benzimidazole is C=Cc1c(-c2cc(-c3ccc4nc[nH]c4c3)c3cc(OC)c(OC)cc3c2C)ccc(OC)c1OC.
What is the InChIKey of 6-[3-(2-ethenyl-3,4-dimethoxyphenyl)-6,7-dimethoxy-4-methylnaphthalen-1-yl]-1H-benzimidazole?
The InChIKey is ZCBBATPSBSZOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-7-19-20(9-11-27(33-3)30(19)36-6)21-13-23(18-8-10-25-26(12-18)32-16-31-25)24-15-29(35-5)28(34-4)14-22(24)17(21)2/h7-16H,1H2,2-6H3,(H,31,32).
What are the key properties of 6-[3-(2-ethenyl-3,4-dimethoxyphenyl)-6,7-dimethoxy-4-methylnaphthalen-1-yl]-1H-benzimidazole?
6-[3-(2-ethenyl-3,4-dimethoxyphenyl)-6,7-dimethoxy-4-methylnaphthalen-1-yl]-1H-benzimidazole has a molecular weight of 480.56 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-ethenyl-3,4-dimethoxyphenyl)-6,7-dimethoxy-4-methylnaphthalen-1-yl]-1H-benzimidazole is sourced from PubChem (CID 90191253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).