6-[6-(3-cyclohexylpropoxy)-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one

C24H28O5 — CID 54729589

IUPAC6-[6-(3-cyclohexylpropoxy)-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
SMILESCc1c(-c2cc3ccc(OCCCC4CCCCC4)cc3o2)oc(=O)c(C)c1O
InChIInChI=1S/C24H28O5/c1-15-22(25)16(2)24(26)29-23(15)21-13-18-10-11-19(14-20(18)28-21)27-12-6-9-17-7-4-3-5-8-17/h10-11,13-14,17,25H,3-9,12H2,1-2H3
InChIKeyDUGISVZJKQREIN-UHFFFAOYSA-N
MW396.48 g/mol
LogP6.11
Rot. Bonds6

About 6-[6-(3-cyclohexylpropoxy)-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one

6-[6-(3-cyclohexylpropoxy)-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one (PubChem CID 54729589) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is 6-[6-(3-cyclohexylpropoxy)-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one.

Molecular Properties

Compound Name6-[6-(3-cyclohexylpropoxy)-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
PubChem CID54729589
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Name6-[6-(3-cyclohexylpropoxy)-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
SMILESCc1c(-c2cc3ccc(OCCCC4CCCCC4)cc3o2)oc(=O)c(C)c1O
InChIInChI=1S/C24H28O5/c1-15-22(25)16(2)24(26)29-23(15)21-13-18-10-11-19(14-20(18)28-21)27-12-6-9-17-7-4-3-5-8-17/h10-11,13-14,17,25H,3-9,12H2,1-2H3
InChIKeyDUGISVZJKQREIN-UHFFFAOYSA-N
XLogP6.11
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.48
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[6-(2-cyclohexylethoxy)-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
CID 54733152
6-[5-(2-cyclohexylethoxy)-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
CID 54736746
4-hydroxy-3,5-dimethyl-6-[6-(2-morpholin-4-ylethoxy)-1-benzofuran-2-yl]pyran-2-one
CID 54738935
4-hydroxy-6-[6-[(3-methoxyphenyl)methoxy]-1-benzofuran-2-yl]-3,5-dimethylpyran-2-one
CID 54728020
6-[5-[(3,5-dimethylphenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
CID 54732123
4-hydroxy-3,5-dimethyl-6-[5-[[2-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-2-yl]pyran-2-one
CID 54727870
6-[5-[(3-aminophenyl)methoxy]-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
CID 54728228
tert-butyl N-[3-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]oxymethyl]phenyl]carbamate
CID 54733738
3-acetyl-7-butoxychromen-2-one
CID 166072598
3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
CID 126606414
N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide
CID 5263306
N-(cyclopentylmethyl)-2-(3,4-dimethylphenoxy)ethanamine
CID 62571201

Frequently Asked Questions

What is the IUPAC name of 6-[6-(3-cyclohexylpropoxy)-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one?
The IUPAC name of 6-[6-(3-cyclohexylpropoxy)-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one (CID 54729589) is 6-[6-(3-cyclohexylpropoxy)-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one.
What is the SMILES notation for 6-[6-(3-cyclohexylpropoxy)-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one?
The canonical SMILES for 6-[6-(3-cyclohexylpropoxy)-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one is Cc1c(-c2cc3ccc(OCCCC4CCCCC4)cc3o2)oc(=O)c(C)c1O.
What is the InChIKey of 6-[6-(3-cyclohexylpropoxy)-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one?
The InChIKey is DUGISVZJKQREIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O5/c1-15-22(25)16(2)24(26)29-23(15)21-13-18-10-11-19(14-20(18)28-21)27-12-6-9-17-7-4-3-5-8-17/h10-11,13-14,17,25H,3-9,12H2,1-2H3.
What are the key properties of 6-[6-(3-cyclohexylpropoxy)-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one?
6-[6-(3-cyclohexylpropoxy)-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one has a molecular weight of 396.48 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(3-cyclohexylpropoxy)-1-benzofuran-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one is sourced from PubChem (CID 54729589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).