5-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one

C25H29Cl2N3O3 — CID 91337160

IUPAC5-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC1(C)Cc2cc(Cl)cc(OCCCN3CCC(n4c(=O)[nH]c5ccc(Cl)cc54)CC3)c2O1
InChIInChI=1S/C25H29Cl2N3O3/c1-25(2)15-16-12-18(27)14-22(23(16)33-25)32-11-3-8-29-9-6-19(7-10-29)30-21-13-17(26)4-5-20(21)28-24(30)31/h4-5,12-14,19H,3,6-11,15H2,1-2H3,(H,28,31)
InChIKeyFMSGOWNPUSPMNU-UHFFFAOYSA-N
MW490.43 g/mol
LogP5.46
Rot. Bonds6

About 5-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one

5-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 91337160) has the molecular formula C25H29Cl2N3O3 and a molecular weight of 490.43 g/mol. Its IUPAC name is 5-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID91337160
Molecular FormulaC25H29Cl2N3O3
Molecular Weight490.43 g/mol
Exact Mass489.16
IUPAC Name5-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC1(C)Cc2cc(Cl)cc(OCCCN3CCC(n4c(=O)[nH]c5ccc(Cl)cc54)CC3)c2O1
InChIInChI=1S/C25H29Cl2N3O3/c1-25(2)15-16-12-18(27)14-22(23(16)33-25)32-11-3-8-29-9-6-19(7-10-29)30-21-13-17(26)4-5-20(21)28-24(30)31/h4-5,12-14,19H,3,6-11,15H2,1-2H3,(H,28,31)
InChIKeyFMSGOWNPUSPMNU-UHFFFAOYSA-N
XLogP5.46
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.43
LogP ≤ 55.46
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 5-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 5-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 91337160) is 5-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 5-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 5-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one is CC1(C)Cc2cc(Cl)cc(OCCCN3CCC(n4c(=O)[nH]c5ccc(Cl)cc54)CC3)c2O1.
What is the InChIKey of 5-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is FMSGOWNPUSPMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O3/c1-25(2)15-16-12-18(27)14-22(23(16)33-25)32-11-3-8-29-9-6-19(7-10-29)30-21-13-17(26)4-5-20(21)28-24(30)31/h4-5,12-14,19H,3,6-11,15H2,1-2H3,(H,28,31).
What are the key properties of 5-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one?
5-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 490.43 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[1-[3-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 91337160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).