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

C30H35FN2O4 — CID 90857560

IUPAC3-[1-(1H-benzimidazol-2-yl)ethyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione
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/h6-7,10-13,16,18-19,21,27H,4-5,8-9,14-15,17H2,1-3H3,(H,32,33)
InChIKeyNRGMVUSSBCCSFA-UHFFFAOYSA-N
MW506.62 g/mol
LogP6.29
Rot. Bonds8

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

3-[1-(1H-benzimidazol-2-yl)ethyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 90857560) has the molecular formula C30H35FN2O4 and a molecular weight of 506.62 g/mol. Its IUPAC name is 3-[1-(1H-benzimidazol-2-yl)ethyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name3-[1-(1H-benzimidazol-2-yl)ethyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione
PubChem CID90857560
Molecular FormulaC30H35FN2O4
Molecular Weight506.62 g/mol
Exact Mass506.26
IUPAC Name3-[1-(1H-benzimidazol-2-yl)ethyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione
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/h6-7,10-13,16,18-19,21,27H,4-5,8-9,14-15,17H2,1-3H3,(H,32,33)
InChIKeyNRGMVUSSBCCSFA-UHFFFAOYSA-N
XLogP6.29
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-((3-(1H-benzo[d]imidazol-2-yl)propyl)(methyl)amino)-2-isopropyl-2-(4-methoxyphenyl)pentanoate
CID 44577816
8-[3-(6-methyl-1H-benzimidazol-2-yl)phenoxy]octanoic acid
CID 168294956
2-[(1H-1,3-Benzodiazol-2-YL)methyl]-2-[4-(pentyloxy)phenyl]-2,3-dihydro-1H-indene-1,3-dione
CID 3911358
1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone
CID 58381115
1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone
CID 58381206
6-Cyclopentyl-6-[2-(3-fluoro-4-isopropoxy-phenyl)-ethyl]-4-hydroxy-3-(1-methyl-1H-benzoimidazol-2-ylmethyl)-5,6-dihydro-pyran-2-one
CID 58762459
1-[2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone
CID 59007981
methyl 2-[4-[(3-acetylphenyl)methoxy]-2-fluorophenyl]-3H-benzimidazole-5-carboxylate
CID 60021151
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
5-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
CID 68867462
1-[(4-methoxyphenyl)-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]-2,4,6-trimethylcyclohexa-2,4-diene-1-carboxamide
CID 70007165
2-[4-[4-(1H-benzimidazole-2-carbonylamino)phenoxy]-3-fluorophenyl]acetic acid
CID 70985052

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1H-benzimidazol-2-yl)ethyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 3-[1-(1H-benzimidazol-2-yl)ethyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione (CID 90857560) is 3-[1-(1H-benzimidazol-2-yl)ethyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 3-[1-(1H-benzimidazol-2-yl)ethyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 3-[1-(1H-benzimidazol-2-yl)ethyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione is CC(C)Oc1ccc(CCC2(C3CCCC3)CC(=O)C(C(C)c3nc4ccccc4[nH]3)C(=O)O2)cc1F.
What is the InChIKey of 3-[1-(1H-benzimidazol-2-yl)ethyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione?
The InChIKey is NRGMVUSSBCCSFA-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/h6-7,10-13,16,18-19,21,27H,4-5,8-9,14-15,17H2,1-3H3,(H,32,33).
What are the key properties of 3-[1-(1H-benzimidazol-2-yl)ethyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione?
3-[1-(1H-benzimidazol-2-yl)ethyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 506.62 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1H-benzimidazol-2-yl)ethyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 90857560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).