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

C30H35FN2O4 — CID 58762459

IUPAC2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-5-[(1-methylbenzimidazol-2-yl)methyl]-3H-pyran-6-one
SMILESCC(C)Oc1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ccccc4n3C)C(=O)O2)cc1F
InChIInChI=1S/C30H35FN2O4/c1-19(2)36-27-13-12-20(16-23(27)31)14-15-30(21-8-4-5-9-21)18-26(34)22(29(35)37-30)17-28-32-24-10-6-7-11-25(24)33(28)3/h6-7,10-13,16,19,21,34H,4-5,8-9,14-15,17-18H2,1-3H3
InChIKeyAZMVJQXYOBETRJ-UHFFFAOYSA-N
MW506.62 g/mol
LogP6.36
Rot. Bonds8

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

2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-5-[(1-methylbenzimidazol-2-yl)methyl]-3H-pyran-6-one (PubChem CID 58762459) has the molecular formula C30H35FN2O4 and a molecular weight of 506.62 g/mol. Its IUPAC name is 2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-5-[(1-methylbenzimidazol-2-yl)methyl]-3H-pyran-6-one.

Molecular Properties

Compound Name2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-5-[(1-methylbenzimidazol-2-yl)methyl]-3H-pyran-6-one
PubChem CID58762459
Molecular FormulaC30H35FN2O4
Molecular Weight506.62 g/mol
Exact Mass506.26
IUPAC Name2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-5-[(1-methylbenzimidazol-2-yl)methyl]-3H-pyran-6-one
SMILESCC(C)Oc1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ccccc4n3C)C(=O)O2)cc1F
InChIInChI=1S/C30H35FN2O4/c1-19(2)36-27-13-12-20(16-23(27)31)14-15-30(21-8-4-5-9-21)18-26(34)22(29(35)37-30)17-28-32-24-10-6-7-11-25(24)33(28)3/h6-7,10-13,16,19,21,34H,4-5,8-9,14-15,17-18H2,1-3H3
InChIKeyAZMVJQXYOBETRJ-UHFFFAOYSA-N
XLogP6.36
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-5-[(1-methylbenzimidazol-2-yl)methyl]-3H-pyran-6-one?
The IUPAC name of 2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-5-[(1-methylbenzimidazol-2-yl)methyl]-3H-pyran-6-one (CID 58762459) is 2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-5-[(1-methylbenzimidazol-2-yl)methyl]-3H-pyran-6-one.
What is the SMILES notation for 2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-5-[(1-methylbenzimidazol-2-yl)methyl]-3H-pyran-6-one?
The canonical SMILES for 2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-5-[(1-methylbenzimidazol-2-yl)methyl]-3H-pyran-6-one is CC(C)Oc1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4ccccc4n3C)C(=O)O2)cc1F.
What is the InChIKey of 2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-5-[(1-methylbenzimidazol-2-yl)methyl]-3H-pyran-6-one?
The InChIKey is AZMVJQXYOBETRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O4/c1-19(2)36-27-13-12-20(16-23(27)31)14-15-30(21-8-4-5-9-21)18-26(34)22(29(35)37-30)17-28-32-24-10-6-7-11-25(24)33(28)3/h6-7,10-13,16,19,21,34H,4-5,8-9,14-15,17-18H2,1-3H3.
What are the key properties of 2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-5-[(1-methylbenzimidazol-2-yl)methyl]-3H-pyran-6-one?
2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-5-[(1-methylbenzimidazol-2-yl)methyl]-3H-pyran-6-one has a molecular weight of 506.62 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-5-[(1-methylbenzimidazol-2-yl)methyl]-3H-pyran-6-one is sourced from PubChem (CID 58762459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).