1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone

C25H20BrClF2N2O3 — CID 58324156

IUPAC1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone
SMILESO=C(COCCO)c1cc2c(ncn2Cc2ccc(F)cc2)c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C25H20BrClF2N2O3/c26-17-4-3-16(21(27)10-17)9-20-19(23(33)13-34-8-7-32)11-22-25(24(20)29)30-14-31(22)12-15-1-5-18(28)6-2-15/h1-6,10-11,14,32H,7-9,12-13H2
InChIKeyRZTUEEIRCKAKSR-UHFFFAOYSA-N
MW549.80 g/mol
LogP5.56
Rot. Bonds9

About 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone

1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone (PubChem CID 58324156) has the molecular formula C25H20BrClF2N2O3 and a molecular weight of 549.80 g/mol. Its IUPAC name is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone.

Molecular Properties

Compound Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone
PubChem CID58324156
Molecular FormulaC25H20BrClF2N2O3
Molecular Weight549.80 g/mol
Exact Mass548.03
IUPAC Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone
SMILESO=C(COCCO)c1cc2c(ncn2Cc2ccc(F)cc2)c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C25H20BrClF2N2O3/c26-17-4-3-16(21(27)10-17)9-20-19(23(33)13-34-8-7-32)11-22-25(24(20)29)30-14-31(22)12-15-1-5-18(28)6-2-15/h1-6,10-11,14,32H,7-9,12-13H2
InChIKeyRZTUEEIRCKAKSR-UHFFFAOYSA-N
XLogP5.56
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.80
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone?
The IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone (CID 58324156) is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone.
What is the SMILES notation for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone?
The canonical SMILES for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone is O=C(COCCO)c1cc2c(ncn2Cc2ccc(F)cc2)c(F)c1Cc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone?
The InChIKey is RZTUEEIRCKAKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrClF2N2O3/c26-17-4-3-16(21(27)10-17)9-20-19(23(33)13-34-8-7-32)11-22-25(24(20)29)30-14-31(22)12-15-1-5-18(28)6-2-15/h1-6,10-11,14,32H,7-9,12-13H2.
What are the key properties of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone?
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone has a molecular weight of 549.80 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone is sourced from PubChem (CID 58324156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).