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

C32H38ClFN2O4 — CID 58762268

IUPAC5-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-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(Cc3nc4cc(Cl)ccc4n3C(C)C)C(=O)O2)cc1F
InChIInChI=1S/C32H38ClFN2O4/c1-19(2)36-27-11-10-23(33)16-26(27)35-30(36)17-24-28(37)18-32(40-31(24)38,22-7-5-6-8-22)14-13-21-9-12-29(25(34)15-21)39-20(3)4/h9-12,15-16,19-20,22,37H,5-8,13-14,17-18H2,1-4H3
InChIKeyWBJSEFGWDCCHIC-UHFFFAOYSA-N
MW569.12 g/mol
LogP8.06
Rot. Bonds9

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

5-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762268) has the molecular formula C32H38ClFN2O4 and a molecular weight of 569.12 g/mol. Its IUPAC name is 5-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name5-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
PubChem CID58762268
Molecular FormulaC32H38ClFN2O4
Molecular Weight569.12 g/mol
Exact Mass568.25
IUPAC Name5-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-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(Cc3nc4cc(Cl)ccc4n3C(C)C)C(=O)O2)cc1F
InChIInChI=1S/C32H38ClFN2O4/c1-19(2)36-27-11-10-23(33)16-26(27)35-30(36)17-24-28(37)18-32(40-31(24)38,22-7-5-6-8-22)14-13-21-9-12-29(25(34)15-21)39-20(3)4/h9-12,15-16,19-20,22,37H,5-8,13-14,17-18H2,1-4H3
InChIKeyWBJSEFGWDCCHIC-UHFFFAOYSA-N
XLogP8.06
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.12
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 5-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (CID 58762268) is 5-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 5-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 5-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-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(Cc3nc4cc(Cl)ccc4n3C(C)C)C(=O)O2)cc1F.
What is the InChIKey of 5-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is WBJSEFGWDCCHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClFN2O4/c1-19(2)36-27-11-10-23(33)16-26(27)35-30(36)17-24-28(37)18-32(40-31(24)38,22-7-5-6-8-22)14-13-21-9-12-29(25(34)15-21)39-20(3)4/h9-12,15-16,19-20,22,37H,5-8,13-14,17-18H2,1-4H3.
What are the key properties of 5-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
5-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 569.12 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).