1-[4-[3-[5-[dimethylamino(hydroxy)methyl]furan-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one

C25H37NO4 — CID 143054663

IUPAC1-[4-[3-[5-[dimethylamino(hydroxy)methyl]furan-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
SMILESCCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(C(O)N(C)C)o1
InChIInChI=1S/C25H37NO4/c1-9-25(10-2,22-14-13-20(30-22)23(28)26(7)8)18-11-12-19(17(3)15-18)29-16-21(27)24(4,5)6/h11-15,23,28H,9-10,16H2,1-8H3
InChIKeyZTZIKNNNTKSNRT-UHFFFAOYSA-N
MW415.57 g/mol
LogP5.24
Rot. Bonds9

About 1-[4-[3-[5-[dimethylamino(hydroxy)methyl]furan-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one

1-[4-[3-[5-[dimethylamino(hydroxy)methyl]furan-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one (PubChem CID 143054663) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is 1-[4-[3-[5-[dimethylamino(hydroxy)methyl]furan-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[4-[3-[5-[dimethylamino(hydroxy)methyl]furan-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
PubChem CID143054663
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name1-[4-[3-[5-[dimethylamino(hydroxy)methyl]furan-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
SMILESCCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(C(O)N(C)C)o1
InChIInChI=1S/C25H37NO4/c1-9-25(10-2,22-14-13-20(30-22)23(28)26(7)8)18-11-12-19(17(3)15-18)29-16-21(27)24(4,5)6/h11-15,23,28H,9-10,16H2,1-8H3
InChIKeyZTZIKNNNTKSNRT-UHFFFAOYSA-N
XLogP5.24
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[3-[5-[dimethylamino(hydroxy)methyl]furan-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one with MolForge

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Related Compounds

1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 15521396
[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate
CID 11408888
3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one
CID 143054655
1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 57433071
5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N,N-dimethylfuran-2-carboxamide
CID 11315993
methyl 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoate
CID 10387652
2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid
CID 11249140
ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 10073243
5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 11328417
5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol
CID 143055020
2-[acetyl-[[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid
CID 10480925
3-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-methylamino]propanoic acid
CID 142836783

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[5-[dimethylamino(hydroxy)methyl]furan-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[4-[3-[5-[dimethylamino(hydroxy)methyl]furan-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one (CID 143054663) is 1-[4-[3-[5-[dimethylamino(hydroxy)methyl]furan-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[4-[3-[5-[dimethylamino(hydroxy)methyl]furan-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[4-[3-[5-[dimethylamino(hydroxy)methyl]furan-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one is CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(C(O)N(C)C)o1.
What is the InChIKey of 1-[4-[3-[5-[dimethylamino(hydroxy)methyl]furan-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one?
The InChIKey is ZTZIKNNNTKSNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO4/c1-9-25(10-2,22-14-13-20(30-22)23(28)26(7)8)18-11-12-19(17(3)15-18)29-16-21(27)24(4,5)6/h11-15,23,28H,9-10,16H2,1-8H3.
What are the key properties of 1-[4-[3-[5-[dimethylamino(hydroxy)methyl]furan-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one?
1-[4-[3-[5-[dimethylamino(hydroxy)methyl]furan-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one has a molecular weight of 415.57 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[5-[dimethylamino(hydroxy)methyl]furan-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 143054663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).