[2-(hydroxymethyl)-6-(2-phenyl-1-benzofuran-6-yl)hexyl] 2,2-dimethylbutanoate

C27H34O4 — CID 154601506

IUPAC[2-(hydroxymethyl)-6-(2-phenyl-1-benzofuran-6-yl)hexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(CO)CCCCc1ccc2cc(-c3ccccc3)oc2c1
InChIInChI=1S/C27H34O4/c1-4-27(2,3)26(29)30-19-21(18-28)11-9-8-10-20-14-15-23-17-25(31-24(23)16-20)22-12-6-5-7-13-22/h5-7,12-17,21,28H,4,8-11,18-19H2,1-3H3
InChIKeyNAEDNUXXAQVOEW-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.40
Rot. Bonds11

About [2-(hydroxymethyl)-6-(2-phenyl-1-benzofuran-6-yl)hexyl] 2,2-dimethylbutanoate

[2-(hydroxymethyl)-6-(2-phenyl-1-benzofuran-6-yl)hexyl] 2,2-dimethylbutanoate (PubChem CID 154601506) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is [2-(hydroxymethyl)-6-(2-phenyl-1-benzofuran-6-yl)hexyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-6-(2-phenyl-1-benzofuran-6-yl)hexyl] 2,2-dimethylbutanoate
PubChem CID154601506
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Name[2-(hydroxymethyl)-6-(2-phenyl-1-benzofuran-6-yl)hexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(CO)CCCCc1ccc2cc(-c3ccccc3)oc2c1
InChIInChI=1S/C27H34O4/c1-4-27(2,3)26(29)30-19-21(18-28)11-9-8-10-20-14-15-23-17-25(31-24(23)16-20)22-12-6-5-7-13-22/h5-7,12-17,21,28H,4,8-11,18-19H2,1-3H3
InChIKeyNAEDNUXXAQVOEW-UHFFFAOYSA-N
XLogP6.40
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2,2-dimethylbutanoate
CID 154601562
(2-phenyl-1-benzofuran-6-yl)methanol
CID 19840311
3-[2,2-dimethyl-5-[4-(2-phenyl-1-benzofuran-6-yl)butyl]-1,3-dioxolan-4-yl]propan-1-ol
CID 154601559
[5-hydroxy-2-(hydroxymethyl)-6-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-iodo-2-(2-iodopropan-2-yl)-2,4-dimethylpentanoate
CID 155238634
[4,5-dihydroxy-8-[4-(6-pentyl-1-benzofuran-2-yl)phenoxy]octyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155238643
(2-phenyl-1-benzofuran-6-yl)methyl 2-methylprop-2-enoate
CID 153303362
[5-(hydroxymethyl)-6-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]hexyl] prop-2-enoate
CID 154601578
7-[4-hydroxy-7-(2-oxo-3-phenylchromen-7-yl)heptyl]-3-phenylchromen-2-one
CID 153454846
tert-butyl-dimethyl-[(E)-8-(2-phenyl-1-benzofuran-6-yl)oct-4-enoxy]silane
CID 154601605
[2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 155238636
2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate
CID 129279392
7-(3-hydroxypentyl)-3-phenylchromen-2-one
CID 146412094

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-6-(2-phenyl-1-benzofuran-6-yl)hexyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-(hydroxymethyl)-6-(2-phenyl-1-benzofuran-6-yl)hexyl] 2,2-dimethylbutanoate (CID 154601506) is [2-(hydroxymethyl)-6-(2-phenyl-1-benzofuran-6-yl)hexyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-(hydroxymethyl)-6-(2-phenyl-1-benzofuran-6-yl)hexyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-(hydroxymethyl)-6-(2-phenyl-1-benzofuran-6-yl)hexyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(CO)CCCCc1ccc2cc(-c3ccccc3)oc2c1.
What is the InChIKey of [2-(hydroxymethyl)-6-(2-phenyl-1-benzofuran-6-yl)hexyl] 2,2-dimethylbutanoate?
The InChIKey is NAEDNUXXAQVOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O4/c1-4-27(2,3)26(29)30-19-21(18-28)11-9-8-10-20-14-15-23-17-25(31-24(23)16-20)22-12-6-5-7-13-22/h5-7,12-17,21,28H,4,8-11,18-19H2,1-3H3.
What are the key properties of [2-(hydroxymethyl)-6-(2-phenyl-1-benzofuran-6-yl)hexyl] 2,2-dimethylbutanoate?
[2-(hydroxymethyl)-6-(2-phenyl-1-benzofuran-6-yl)hexyl] 2,2-dimethylbutanoate has a molecular weight of 422.57 g/mol, XLogP of 6.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-6-(2-phenyl-1-benzofuran-6-yl)hexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 154601506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).