5-[1-(1H-benzimidazol-2-yl)ethyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one

C30H35FN2O4 — CID 68866356

IUPAC5-[1-(1H-benzimidazol-2-yl)ethyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCC(C)Oc1ccc(CCC2(C3CCCC3)CC(O)=C(C(C)c3nc4ccccc4[nH]3)C(=O)O2)cc1F
InChIInChI=1S/C30H35FN2O4/c1-18(2)36-26-13-12-20(16-22(26)31)14-15-30(21-8-4-5-9-21)17-25(34)27(29(35)37-30)19(3)28-32-23-10-6-7-11-24(23)33-28/h6-7,10-13,16,18-19,21,34H,4-5,8-9,14-15,17H2,1-3H3,(H,32,33)
InChIKeyAHXVANJDUWEAMZ-UHFFFAOYSA-N
MW506.62 g/mol
LogP6.91
Rot. Bonds8

About 5-[1-(1H-benzimidazol-2-yl)ethyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one

5-[1-(1H-benzimidazol-2-yl)ethyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 68866356) has the molecular formula C30H35FN2O4 and a molecular weight of 506.62 g/mol. Its IUPAC name is 5-[1-(1H-benzimidazol-2-yl)ethyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name5-[1-(1H-benzimidazol-2-yl)ethyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
PubChem CID68866356
Molecular FormulaC30H35FN2O4
Molecular Weight506.62 g/mol
Exact Mass506.26
IUPAC Name5-[1-(1H-benzimidazol-2-yl)ethyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCC(C)Oc1ccc(CCC2(C3CCCC3)CC(O)=C(C(C)c3nc4ccccc4[nH]3)C(=O)O2)cc1F
InChIInChI=1S/C30H35FN2O4/c1-18(2)36-26-13-12-20(16-22(26)31)14-15-30(21-8-4-5-9-21)17-25(34)27(29(35)37-30)19(3)28-32-23-10-6-7-11-24(23)33-28/h6-7,10-13,16,18-19,21,34H,4-5,8-9,14-15,17H2,1-3H3,(H,32,33)
InChIKeyAHXVANJDUWEAMZ-UHFFFAOYSA-N
XLogP6.91
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1H-benzimidazol-2-yl)ethyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 5-[1-(1H-benzimidazol-2-yl)ethyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (CID 68866356) is 5-[1-(1H-benzimidazol-2-yl)ethyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 5-[1-(1H-benzimidazol-2-yl)ethyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 5-[1-(1H-benzimidazol-2-yl)ethyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one is CC(C)Oc1ccc(CCC2(C3CCCC3)CC(O)=C(C(C)c3nc4ccccc4[nH]3)C(=O)O2)cc1F.
What is the InChIKey of 5-[1-(1H-benzimidazol-2-yl)ethyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is AHXVANJDUWEAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O4/c1-18(2)36-26-13-12-20(16-22(26)31)14-15-30(21-8-4-5-9-21)17-25(34)27(29(35)37-30)19(3)28-32-23-10-6-7-11-24(23)33-28/h6-7,10-13,16,18-19,21,34H,4-5,8-9,14-15,17H2,1-3H3,(H,32,33).
What are the key properties of 5-[1-(1H-benzimidazol-2-yl)ethyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
5-[1-(1H-benzimidazol-2-yl)ethyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 506.62 g/mol, XLogP of 6.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1H-benzimidazol-2-yl)ethyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 68866356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).