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

C27H27BrF2N2O2 — CID 11752881

IUPAC4-bromo-5-[(3,5-difluorophenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
SMILESCOCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(Cc3cc(F)cc(F)c3)cc(OC)c21
InChIInChI=1S/C27H27BrF2N2O2/c1-16(2)18-5-7-19(8-6-18)27-31-25-24(28)20(11-17-12-21(29)15-22(30)13-17)14-23(34-4)26(25)32(27)9-10-33-3/h5-8,12-16H,9-11H2,1-4H3
InChIKeyAJYFYKHOPKFFFM-UHFFFAOYSA-N
MW529.43 g/mol
LogP7.11
Rot. Bonds8

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

4-bromo-5-[(3,5-difluorophenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole (PubChem CID 11752881) has the molecular formula C27H27BrF2N2O2 and a molecular weight of 529.43 g/mol. Its IUPAC name is 4-bromo-5-[(3,5-difluorophenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole.

Molecular Properties

Compound Name4-bromo-5-[(3,5-difluorophenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
PubChem CID11752881
Molecular FormulaC27H27BrF2N2O2
Molecular Weight529.43 g/mol
Exact Mass528.12
IUPAC Name4-bromo-5-[(3,5-difluorophenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole
SMILESCOCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(Cc3cc(F)cc(F)c3)cc(OC)c21
InChIInChI=1S/C27H27BrF2N2O2/c1-16(2)18-5-7-19(8-6-18)27-31-25-24(28)20(11-17-12-21(29)15-22(30)13-17)14-23(34-4)26(25)32(27)9-10-33-3/h5-8,12-16H,9-11H2,1-4H3
InChIKeyAJYFYKHOPKFFFM-UHFFFAOYSA-N
XLogP7.11
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.43
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3,5-difluorophenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole?
The IUPAC name of 4-bromo-5-[(3,5-difluorophenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole (CID 11752881) is 4-bromo-5-[(3,5-difluorophenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole.
What is the SMILES notation for 4-bromo-5-[(3,5-difluorophenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole?
The canonical SMILES for 4-bromo-5-[(3,5-difluorophenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole is COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(Cc3cc(F)cc(F)c3)cc(OC)c21.
What is the InChIKey of 4-bromo-5-[(3,5-difluorophenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole?
The InChIKey is AJYFYKHOPKFFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrF2N2O2/c1-16(2)18-5-7-19(8-6-18)27-31-25-24(28)20(11-17-12-21(29)15-22(30)13-17)14-23(34-4)26(25)32(27)9-10-33-3/h5-8,12-16H,9-11H2,1-4H3.
What are the key properties of 4-bromo-5-[(3,5-difluorophenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole?
4-bromo-5-[(3,5-difluorophenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole has a molecular weight of 529.43 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3,5-difluorophenyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)benzimidazole is sourced from PubChem (CID 11752881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).