4-[5-methyl-4-[(2-methylpropan-2-yl)oxy-phenylmethyl]-2-phenylfuran-3-yl]butan-2-one

C26H30O3 — CID 101493248

IUPAC4-[5-methyl-4-[(2-methylpropan-2-yl)oxy-phenylmethyl]-2-phenylfuran-3-yl]butan-2-one
SMILESCC(=O)CCc1c(-c2ccccc2)oc(C)c1C(OC(C)(C)C)c1ccccc1
InChIInChI=1S/C26H30O3/c1-18(27)16-17-22-23(19(2)28-24(22)20-12-8-6-9-13-20)25(29-26(3,4)5)21-14-10-7-11-15-21/h6-15,25H,16-17H2,1-5H3
InChIKeyWNMAVQXGKHCQST-UHFFFAOYSA-N
MW390.52 g/mol
LogP6.68
Rot. Bonds7

About 4-[5-methyl-4-[(2-methylpropan-2-yl)oxy-phenylmethyl]-2-phenylfuran-3-yl]butan-2-one

4-[5-methyl-4-[(2-methylpropan-2-yl)oxy-phenylmethyl]-2-phenylfuran-3-yl]butan-2-one (PubChem CID 101493248) has the molecular formula C26H30O3 and a molecular weight of 390.52 g/mol. Its IUPAC name is 4-[5-methyl-4-[(2-methylpropan-2-yl)oxy-phenylmethyl]-2-phenylfuran-3-yl]butan-2-one.

Molecular Properties

Compound Name4-[5-methyl-4-[(2-methylpropan-2-yl)oxy-phenylmethyl]-2-phenylfuran-3-yl]butan-2-one
PubChem CID101493248
Molecular FormulaC26H30O3
Molecular Weight390.52 g/mol
Exact Mass390.22
IUPAC Name4-[5-methyl-4-[(2-methylpropan-2-yl)oxy-phenylmethyl]-2-phenylfuran-3-yl]butan-2-one
SMILESCC(=O)CCc1c(-c2ccccc2)oc(C)c1C(OC(C)(C)C)c1ccccc1
InChIInChI=1S/C26H30O3/c1-18(27)16-17-22-23(19(2)28-24(22)20-12-8-6-9-13-20)25(29-26(3,4)5)21-14-10-7-11-15-21/h6-15,25H,16-17H2,1-5H3
InChIKeyWNMAVQXGKHCQST-UHFFFAOYSA-N
XLogP6.68
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[5-methyl-4-[(2-methylpropan-2-yl)oxy-phenylmethyl]-2-phenylfuran-3-yl]butan-2-one with MolForge

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Related Compounds

[4-(hydroxymethyl)-2-methyl-5-phenylfuran-3-yl]methanol
CID 13435365
4-(4,5-diphenyl-1,3-oxazol-2-yl)butan-2-one;ethane
CID 144634986
5-bromo-5-phenylpentan-2-one
CID 70081529
4-[2,4,5-trimethyl-3,6-bis(phenylmethoxy)phenyl]butan-2-one
CID 54428047
2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
CID 131861613
4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665
ethyl 4-hydroxy-5-methyl-2-phenylfuran-3-carboxylate
CID 117059608
4-(3-phenyl-1-benzofuran-2-yl)butan-2-one
CID 873105
1-O-benzhydryl 3-O-tert-butyl propanedioate
CID 71746700
2,2-dimethyl-1,3-diphenyl-3-trimethylsilyloxypropan-1-one
CID 122206427
ethyl 5-oxo-2-phenylhexanoate
CID 15445591
7-hydroxy-5,5-dimethyl-7-phenylheptan-2-one
CID 162419681

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-4-[(2-methylpropan-2-yl)oxy-phenylmethyl]-2-phenylfuran-3-yl]butan-2-one?
The IUPAC name of 4-[5-methyl-4-[(2-methylpropan-2-yl)oxy-phenylmethyl]-2-phenylfuran-3-yl]butan-2-one (CID 101493248) is 4-[5-methyl-4-[(2-methylpropan-2-yl)oxy-phenylmethyl]-2-phenylfuran-3-yl]butan-2-one.
What is the SMILES notation for 4-[5-methyl-4-[(2-methylpropan-2-yl)oxy-phenylmethyl]-2-phenylfuran-3-yl]butan-2-one?
The canonical SMILES for 4-[5-methyl-4-[(2-methylpropan-2-yl)oxy-phenylmethyl]-2-phenylfuran-3-yl]butan-2-one is CC(=O)CCc1c(-c2ccccc2)oc(C)c1C(OC(C)(C)C)c1ccccc1.
What is the InChIKey of 4-[5-methyl-4-[(2-methylpropan-2-yl)oxy-phenylmethyl]-2-phenylfuran-3-yl]butan-2-one?
The InChIKey is WNMAVQXGKHCQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O3/c1-18(27)16-17-22-23(19(2)28-24(22)20-12-8-6-9-13-20)25(29-26(3,4)5)21-14-10-7-11-15-21/h6-15,25H,16-17H2,1-5H3.
What are the key properties of 4-[5-methyl-4-[(2-methylpropan-2-yl)oxy-phenylmethyl]-2-phenylfuran-3-yl]butan-2-one?
4-[5-methyl-4-[(2-methylpropan-2-yl)oxy-phenylmethyl]-2-phenylfuran-3-yl]butan-2-one has a molecular weight of 390.52 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-4-[(2-methylpropan-2-yl)oxy-phenylmethyl]-2-phenylfuran-3-yl]butan-2-one is sourced from PubChem (CID 101493248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).