6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylbenzimidazol-2-yl)methyl]oxane-2,4-dione

C30H35FN2O4 — CID 91198494

IUPAC6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylbenzimidazol-2-yl)methyl]oxane-2,4-dione
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/h6-7,10-13,16,19,21-22H,4-5,8-9,14-15,17-18H2,1-3H3
InChIKeyUKVFAXQHWQSJLM-UHFFFAOYSA-N
MW506.62 g/mol
LogP5.74
Rot. Bonds8

About 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylbenzimidazol-2-yl)methyl]oxane-2,4-dione

6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylbenzimidazol-2-yl)methyl]oxane-2,4-dione (PubChem CID 91198494) has the molecular formula C30H35FN2O4 and a molecular weight of 506.62 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylbenzimidazol-2-yl)methyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylbenzimidazol-2-yl)methyl]oxane-2,4-dione
PubChem CID91198494
Molecular FormulaC30H35FN2O4
Molecular Weight506.62 g/mol
Exact Mass506.26
IUPAC Name6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylbenzimidazol-2-yl)methyl]oxane-2,4-dione
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/h6-7,10-13,16,19,21-22H,4-5,8-9,14-15,17-18H2,1-3H3
InChIKeyUKVFAXQHWQSJLM-UHFFFAOYSA-N
XLogP5.74
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl][1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]methanone
CID 10917690
Ethyl 2-methyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]-2-phenoxypropanoate
CID 45488162
US10179123, Example 2-27
CID 124188196
4,4-Bis[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]pentanoic acid
CID 22106664
Sodium 4,4-bis[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]pentanoate
CID 44341048
2-[4-[2-[4-[1-(2-Phenoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethoxy]phenyl]acetic acid
CID 77847242
1-Propanone, 1-(4-butoxyphenyl)-3-(2-((4-(3-phenyl-2-propenyl)-1-piperazinyl)methyl)-1H-benzimidazolyl-1-yl)-, (Z)-2-butenedioate (1:2)
CID 6445899
Methyl 2-[3-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]acetate
CID 44460451
Ethyl 2,2-dimethyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]propanoate
CID 45488161
2-[4-[2-[4-[1-(2-Ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethoxy]phenyl]acetic acid
CID 77847323
4-fluorophenyl (2E)-2-(4-fluorophenyl)-3-[1-(methylethyl)benzimidazol-2-yl]pro p-2-enoate
CID 5761493
2-(4-Ethoxyphenyl)-1-[4-(6-fluoro-2-phenyl-1H-1,3-benzodiazol-1-YL)piperidin-1-YL]ethan-1-one
CID 46090115

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylbenzimidazol-2-yl)methyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylbenzimidazol-2-yl)methyl]oxane-2,4-dione (CID 91198494) is 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylbenzimidazol-2-yl)methyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylbenzimidazol-2-yl)methyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylbenzimidazol-2-yl)methyl]oxane-2,4-dione is CC(C)Oc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ccccc4n3C)C(=O)O2)cc1F.
What is the InChIKey of 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylbenzimidazol-2-yl)methyl]oxane-2,4-dione?
The InChIKey is UKVFAXQHWQSJLM-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/h6-7,10-13,16,19,21-22H,4-5,8-9,14-15,17-18H2,1-3H3.
What are the key properties of 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylbenzimidazol-2-yl)methyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylbenzimidazol-2-yl)methyl]oxane-2,4-dione has a molecular weight of 506.62 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylbenzimidazol-2-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 91198494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).