[3-(3-butoxy-3-hydroxy-2-methylpropyl)-1-benzofuran-2-yl]-phenylmethanone

C23H26O4 — CID 123280440

IUPAC[3-(3-butoxy-3-hydroxy-2-methylpropyl)-1-benzofuran-2-yl]-phenylmethanone
SMILESCCCCOC(O)C(C)Cc1c(C(=O)c2ccccc2)oc2ccccc12
InChIInChI=1S/C23H26O4/c1-3-4-14-26-23(25)16(2)15-19-18-12-8-9-13-20(18)27-22(19)21(24)17-10-6-5-7-11-17/h5-13,16,23,25H,3-4,14-15H2,1-2H3
InChIKeyJKFSJSAQILVOPS-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.98
Rot. Bonds9

About [3-(3-butoxy-3-hydroxy-2-methylpropyl)-1-benzofuran-2-yl]-phenylmethanone

[3-(3-butoxy-3-hydroxy-2-methylpropyl)-1-benzofuran-2-yl]-phenylmethanone (PubChem CID 123280440) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is [3-(3-butoxy-3-hydroxy-2-methylpropyl)-1-benzofuran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(3-butoxy-3-hydroxy-2-methylpropyl)-1-benzofuran-2-yl]-phenylmethanone
PubChem CID123280440
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name[3-(3-butoxy-3-hydroxy-2-methylpropyl)-1-benzofuran-2-yl]-phenylmethanone
SMILESCCCCOC(O)C(C)Cc1c(C(=O)c2ccccc2)oc2ccccc12
InChIInChI=1S/C23H26O4/c1-3-4-14-26-23(25)16(2)15-19-18-12-8-9-13-20(18)27-22(19)21(24)17-10-6-5-7-11-17/h5-13,16,23,25H,3-4,14-15H2,1-2H3
InChIKeyJKFSJSAQILVOPS-UHFFFAOYSA-N
XLogP4.98
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3-butyl-1-benzofuran-2-yl)-(4-methoxyphenyl)methanone
CID 160606304
(3-ethyl-1-benzofuran-2-yl)-(4-hydroxyphenyl)methanone
CID 12573980
N-(2-benzoyl-1-benzofuran-3-yl)pentanamide
CID 3445962
phenyl-[3-(phenylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 1476424
[3-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]-1-benzofuran-2-yl]-phenylmethanone
CID 40512828
(4-ethoxyphenyl)-(3-methyl-1-benzofuran-2-yl)methanone
CID 28880617
methyl 2-(2-benzoyl-1-benzofuran-3-yl)propanoate
CID 91663330
N-[2-(4-methoxybenzoyl)-1-benzofuran-3-yl]pentanamide
CID 4289355
butyl 3-methyl-1-benzofuran-2-carboxylate
CID 78915206
(3-methyl-1-benzofuran-2-yl)-(4-propan-2-ylphenyl)methanone
CID 28880618
3-(2-ethoxyethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 43120654
ethyl (2S)-2-(2-benzoyl-5-methyl-1-benzofuran-3-yl)propanoate
CID 122484777

Frequently Asked Questions

What is the IUPAC name of [3-(3-butoxy-3-hydroxy-2-methylpropyl)-1-benzofuran-2-yl]-phenylmethanone?
The IUPAC name of [3-(3-butoxy-3-hydroxy-2-methylpropyl)-1-benzofuran-2-yl]-phenylmethanone (CID 123280440) is [3-(3-butoxy-3-hydroxy-2-methylpropyl)-1-benzofuran-2-yl]-phenylmethanone.
What is the SMILES notation for [3-(3-butoxy-3-hydroxy-2-methylpropyl)-1-benzofuran-2-yl]-phenylmethanone?
The canonical SMILES for [3-(3-butoxy-3-hydroxy-2-methylpropyl)-1-benzofuran-2-yl]-phenylmethanone is CCCCOC(O)C(C)Cc1c(C(=O)c2ccccc2)oc2ccccc12.
What is the InChIKey of [3-(3-butoxy-3-hydroxy-2-methylpropyl)-1-benzofuran-2-yl]-phenylmethanone?
The InChIKey is JKFSJSAQILVOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c1-3-4-14-26-23(25)16(2)15-19-18-12-8-9-13-20(18)27-22(19)21(24)17-10-6-5-7-11-17/h5-13,16,23,25H,3-4,14-15H2,1-2H3.
What are the key properties of [3-(3-butoxy-3-hydroxy-2-methylpropyl)-1-benzofuran-2-yl]-phenylmethanone?
[3-(3-butoxy-3-hydroxy-2-methylpropyl)-1-benzofuran-2-yl]-phenylmethanone has a molecular weight of 366.46 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-butoxy-3-hydroxy-2-methylpropyl)-1-benzofuran-2-yl]-phenylmethanone is sourced from PubChem (CID 123280440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).