1-[6-[(2-chloro-4-methylphenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone

C20H20ClFN2O3 — CID 58324147

IUPAC1-[6-[(2-chloro-4-methylphenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone
SMILESCc1ccc(Cc2c(C(=O)COCCO)cc3c(ncn3C)c2F)c(Cl)c1
InChIInChI=1S/C20H20ClFN2O3/c1-12-3-4-13(16(21)7-12)8-15-14(18(26)10-27-6-5-25)9-17-20(19(15)22)23-11-24(17)2/h3-4,7,9,11,25H,5-6,8,10H2,1-2H3
InChIKeySZFYDVWQCPCZTI-UHFFFAOYSA-N
MW390.84 g/mol
LogP3.46
Rot. Bonds7

About 1-[6-[(2-chloro-4-methylphenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone

1-[6-[(2-chloro-4-methylphenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone (PubChem CID 58324147) has the molecular formula C20H20ClFN2O3 and a molecular weight of 390.84 g/mol. Its IUPAC name is 1-[6-[(2-chloro-4-methylphenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone.

Molecular Properties

Compound Name1-[6-[(2-chloro-4-methylphenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone
PubChem CID58324147
Molecular FormulaC20H20ClFN2O3
Molecular Weight390.84 g/mol
Exact Mass390.11
IUPAC Name1-[6-[(2-chloro-4-methylphenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone
SMILESCc1ccc(Cc2c(C(=O)COCCO)cc3c(ncn3C)c2F)c(Cl)c1
InChIInChI=1S/C20H20ClFN2O3/c1-12-3-4-13(16(21)7-12)8-15-14(18(26)10-27-6-5-25)9-17-20(19(15)22)23-11-24(17)2/h3-4,7,9,11,25H,5-6,8,10H2,1-2H3
InChIKeySZFYDVWQCPCZTI-UHFFFAOYSA-N
XLogP3.46
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.84
LogP ≤ 53.46
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-[(2-chloro-4-methylphenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone?
The IUPAC name of 1-[6-[(2-chloro-4-methylphenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone (CID 58324147) is 1-[6-[(2-chloro-4-methylphenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone.
What is the SMILES notation for 1-[6-[(2-chloro-4-methylphenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone?
The canonical SMILES for 1-[6-[(2-chloro-4-methylphenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone is Cc1ccc(Cc2c(C(=O)COCCO)cc3c(ncn3C)c2F)c(Cl)c1.
What is the InChIKey of 1-[6-[(2-chloro-4-methylphenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone?
The InChIKey is SZFYDVWQCPCZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O3/c1-12-3-4-13(16(21)7-12)8-15-14(18(26)10-27-6-5-25)9-17-20(19(15)22)23-11-24(17)2/h3-4,7,9,11,25H,5-6,8,10H2,1-2H3.
What are the key properties of 1-[6-[(2-chloro-4-methylphenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone?
1-[6-[(2-chloro-4-methylphenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone has a molecular weight of 390.84 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2-chloro-4-methylphenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone is sourced from PubChem (CID 58324147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).