tert-butyl 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetate

C26H24ClFN2O3S — CID 58387185

IUPACtert-butyl 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nc2cc(-c3ccc(OCc4ccccc4)c(F)c3)c(Cl)cc2[nH]1
InChIInChI=1S/C26H24ClFN2O3S/c1-26(2,3)33-24(31)15-34-25-29-21-12-18(19(27)13-22(21)30-25)17-9-10-23(20(28)11-17)32-14-16-7-5-4-6-8-16/h4-13H,14-15H2,1-3H3,(H,29,30)
InChIKeyNXXHLCXPLAXOST-UHFFFAOYSA-N
MW499.01 g/mol
LogP7.04
Rot. Bonds7

About tert-butyl 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetate

tert-butyl 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetate (PubChem CID 58387185) has the molecular formula C26H24ClFN2O3S and a molecular weight of 499.01 g/mol. Its IUPAC name is tert-butyl 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetate
PubChem CID58387185
Molecular FormulaC26H24ClFN2O3S
Molecular Weight499.01 g/mol
Exact Mass498.12
IUPAC Nametert-butyl 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nc2cc(-c3ccc(OCc4ccccc4)c(F)c3)c(Cl)cc2[nH]1
InChIInChI=1S/C26H24ClFN2O3S/c1-26(2,3)33-24(31)15-34-25-29-21-12-18(19(27)13-22(21)30-25)17-9-10-23(20(28)11-17)32-14-16-7-5-4-6-8-16/h4-13H,14-15H2,1-3H3,(H,29,30)
InChIKeyNXXHLCXPLAXOST-UHFFFAOYSA-N
XLogP7.04
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetate (CID 58387185) is tert-butyl 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetate is CC(C)(C)OC(=O)CSc1nc2cc(-c3ccc(OCc4ccccc4)c(F)c3)c(Cl)cc2[nH]1.
What is the InChIKey of tert-butyl 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetate?
The InChIKey is NXXHLCXPLAXOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O3S/c1-26(2,3)33-24(31)15-34-25-29-21-12-18(19(27)13-22(21)30-25)17-9-10-23(20(28)11-17)32-14-16-7-5-4-6-8-16/h4-13H,14-15H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetate?
tert-butyl 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetate has a molecular weight of 499.01 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 tert-butyl 2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 58387185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).