4-bromo-5-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole

C29H33BrN2O4 — CID 11786197

IUPAC4-bromo-5-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
SMILESCOCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(Cc3ccc(OC)c(OC)c3)cc(OC)c21
InChIInChI=1S/C29H33BrN2O4/c1-18(2)20-8-10-21(11-9-20)29-31-27-26(30)22(15-19-7-12-23(34-4)24(16-19)35-5)17-25(36-6)28(27)32(29)13-14-33-3/h7-12,16-18H,13-15H2,1-6H3
InChIKeyRUILSZHVRXOPMF-UHFFFAOYSA-N
MW553.50 g/mol
LogP6.85
Rot. Bonds10

About 4-bromo-5-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole

4-bromo-5-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole (PubChem CID 11786197) has the molecular formula C29H33BrN2O4 and a molecular weight of 553.50 g/mol. Its IUPAC name is 4-bromo-5-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole.

Molecular Properties

Compound Name4-bromo-5-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
PubChem CID11786197
Molecular FormulaC29H33BrN2O4
Molecular Weight553.50 g/mol
Exact Mass552.16
IUPAC Name4-bromo-5-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
SMILESCOCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(Cc3ccc(OC)c(OC)c3)cc(OC)c21
InChIInChI=1S/C29H33BrN2O4/c1-18(2)20-8-10-21(11-9-20)29-31-27-26(30)22(15-19-7-12-23(34-4)24(16-19)35-5)17-25(36-6)28(27)32(29)13-14-33-3/h7-12,16-18H,13-15H2,1-6H3
InChIKeyRUILSZHVRXOPMF-UHFFFAOYSA-N
XLogP6.85
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.50
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole?
The IUPAC name of 4-bromo-5-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole (CID 11786197) is 4-bromo-5-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole.
What is the SMILES notation for 4-bromo-5-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole?
The canonical SMILES for 4-bromo-5-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole is COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(Cc3ccc(OC)c(OC)c3)cc(OC)c21.
What is the InChIKey of 4-bromo-5-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole?
The InChIKey is RUILSZHVRXOPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN2O4/c1-18(2)20-8-10-21(11-9-20)29-31-27-26(30)22(15-19-7-12-23(34-4)24(16-19)35-5)17-25(36-6)28(27)32(29)13-14-33-3/h7-12,16-18H,13-15H2,1-6H3.
What are the key properties of 4-bromo-5-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole?
4-bromo-5-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole has a molecular weight of 553.50 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole is sourced from PubChem (CID 11786197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).