3-[3-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)-2,2-dimethylpropyl]benzamide

C22H31NO4 — CID 70069290

IUPAC3-[3-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)-2,2-dimethylpropyl]benzamide
SMILESCCCC1(CCC)OC(=O)C(CC(C)(C)Cc2cccc(C(N)=O)c2)=C1O
InChIInChI=1S/C22H31NO4/c1-5-10-22(11-6-2)18(24)17(20(26)27-22)14-21(3,4)13-15-8-7-9-16(12-15)19(23)25/h7-9,12,24H,5-6,10-11,13-14H2,1-4H3,(H2,23,25)
InChIKeyJZSNWOBUEFGBRE-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.45
Rot. Bonds9

About 3-[3-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)-2,2-dimethylpropyl]benzamide

3-[3-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)-2,2-dimethylpropyl]benzamide (PubChem CID 70069290) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is 3-[3-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)-2,2-dimethylpropyl]benzamide.

Molecular Properties

Compound Name3-[3-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)-2,2-dimethylpropyl]benzamide
PubChem CID70069290
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name3-[3-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)-2,2-dimethylpropyl]benzamide
SMILESCCCC1(CCC)OC(=O)C(CC(C)(C)Cc2cccc(C(N)=O)c2)=C1O
InChIInChI=1S/C22H31NO4/c1-5-10-22(11-6-2)18(24)17(20(26)27-22)14-21(3,4)13-15-8-7-9-16(12-15)19(23)25/h7-9,12,24H,5-6,10-11,13-14H2,1-4H3,(H2,23,25)
InChIKeyJZSNWOBUEFGBRE-UHFFFAOYSA-N
XLogP4.45
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(dipropylamino)methyl]benzamide
CID 82041313
3-[2-[(2-amino-2-methylpentanoyl)amino]ethyl]benzamide
CID 119770336
3-[2,2-dimethyl-1-[3-(methylamino)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one
CID 70068727
3-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]benzamide
CID 61220189
5-[(3-carbamoylphenyl)methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934225
3-[cyclopropyl-(5,5-dibenzyl-4-hydroxy-2-oxofuran-3-yl)methyl]benzamide
CID 70068704
3-(sulfanylmethyl)benzamide
CID 118350806
N-[(3-carbamoylphenyl)methyl]-3-propylpyrrolidine-3-carboxamide
CID 63141619
3-(2-methylpropyl)benzamide
CID 23130390
3-[(dimethylamino)methyl]benzamide;hydrochloride
CID 68818367
3-[(propanoylamino)methyl]benzamide
CID 32636451
3-[[(2-amino-2-methylpropanoyl)amino]methyl]benzamide;hydrochloride
CID 119287433

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)-2,2-dimethylpropyl]benzamide?
The IUPAC name of 3-[3-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)-2,2-dimethylpropyl]benzamide (CID 70069290) is 3-[3-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)-2,2-dimethylpropyl]benzamide.
What is the SMILES notation for 3-[3-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)-2,2-dimethylpropyl]benzamide?
The canonical SMILES for 3-[3-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)-2,2-dimethylpropyl]benzamide is CCCC1(CCC)OC(=O)C(CC(C)(C)Cc2cccc(C(N)=O)c2)=C1O.
What is the InChIKey of 3-[3-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)-2,2-dimethylpropyl]benzamide?
The InChIKey is JZSNWOBUEFGBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-5-10-22(11-6-2)18(24)17(20(26)27-22)14-21(3,4)13-15-8-7-9-16(12-15)19(23)25/h7-9,12,24H,5-6,10-11,13-14H2,1-4H3,(H2,23,25).
What are the key properties of 3-[3-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)-2,2-dimethylpropyl]benzamide?
3-[3-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)-2,2-dimethylpropyl]benzamide has a molecular weight of 373.49 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)-2,2-dimethylpropyl]benzamide is sourced from PubChem (CID 70069290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).