N-[1-(ethoxymethoxy)-6-hydroxy-4-methyl-5-oxohexan-2-yl]-4-phenoxybenzamide

C23H29NO6 — CID 157080911

IUPACN-[1-(ethoxymethoxy)-6-hydroxy-4-methyl-5-oxohexan-2-yl]-4-phenoxybenzamide
SMILESCCOCOCC(CC(C)C(=O)CO)NC(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H29NO6/c1-3-28-16-29-15-19(13-17(2)22(26)14-25)24-23(27)18-9-11-21(12-10-18)30-20-7-5-4-6-8-20/h4-12,17,19,25H,3,13-16H2,1-2H3,(H,24,27)
InChIKeyADNJPHGSDUQPFD-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.18
Rot. Bonds13

About N-[1-(ethoxymethoxy)-6-hydroxy-4-methyl-5-oxohexan-2-yl]-4-phenoxybenzamide

N-[1-(ethoxymethoxy)-6-hydroxy-4-methyl-5-oxohexan-2-yl]-4-phenoxybenzamide (PubChem CID 157080911) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[1-(ethoxymethoxy)-6-hydroxy-4-methyl-5-oxohexan-2-yl]-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[1-(ethoxymethoxy)-6-hydroxy-4-methyl-5-oxohexan-2-yl]-4-phenoxybenzamide
PubChem CID157080911
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC NameN-[1-(ethoxymethoxy)-6-hydroxy-4-methyl-5-oxohexan-2-yl]-4-phenoxybenzamide
SMILESCCOCOCC(CC(C)C(=O)CO)NC(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H29NO6/c1-3-28-16-29-15-19(13-17(2)22(26)14-25)24-23(27)18-9-11-21(12-10-18)30-20-7-5-4-6-8-20/h4-12,17,19,25H,3,13-16H2,1-2H3,(H,24,27)
InChIKeyADNJPHGSDUQPFD-UHFFFAOYSA-N
XLogP3.18
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(2S,4S)-5-amino-1-(ethoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-phenoxybenzamide
CID 142214641
N-[(2S,4S)-1-(ethoxymethoxy)-5-(2-methoxypropan-2-yloxyamino)-4-methyl-5-oxopentan-2-yl]-4-phenoxybenzamide
CID 86593853
N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenoxyphenyl)benzamide
CID 22093770
4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide
CID 22093737
N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)hexan-2-yl]-4-phenoxybenzamide
CID 22093716
N-[(2S,4S)-5-amino-4-benzyl-1-(ethoxymethoxy)-5-oxopentan-2-yl]-4-(hydroxymethyl)benzamide
CID 70280392
N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(3-hydroxyphenoxy)benzamide
CID 18468383
N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide
CID 22093743
N-[4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]benzamide
CID 18468557
N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide
CID 18468411
N-(1-amino-1-oxopropan-2-yl)-4-phenoxybenzamide
CID 141018684
4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide
CID 22093572

Frequently Asked Questions

What is the IUPAC name of N-[1-(ethoxymethoxy)-6-hydroxy-4-methyl-5-oxohexan-2-yl]-4-phenoxybenzamide?
The IUPAC name of N-[1-(ethoxymethoxy)-6-hydroxy-4-methyl-5-oxohexan-2-yl]-4-phenoxybenzamide (CID 157080911) is N-[1-(ethoxymethoxy)-6-hydroxy-4-methyl-5-oxohexan-2-yl]-4-phenoxybenzamide.
What is the SMILES notation for N-[1-(ethoxymethoxy)-6-hydroxy-4-methyl-5-oxohexan-2-yl]-4-phenoxybenzamide?
The canonical SMILES for N-[1-(ethoxymethoxy)-6-hydroxy-4-methyl-5-oxohexan-2-yl]-4-phenoxybenzamide is CCOCOCC(CC(C)C(=O)CO)NC(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[1-(ethoxymethoxy)-6-hydroxy-4-methyl-5-oxohexan-2-yl]-4-phenoxybenzamide?
The InChIKey is ADNJPHGSDUQPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-3-28-16-29-15-19(13-17(2)22(26)14-25)24-23(27)18-9-11-21(12-10-18)30-20-7-5-4-6-8-20/h4-12,17,19,25H,3,13-16H2,1-2H3,(H,24,27).
What are the key properties of N-[1-(ethoxymethoxy)-6-hydroxy-4-methyl-5-oxohexan-2-yl]-4-phenoxybenzamide?
N-[1-(ethoxymethoxy)-6-hydroxy-4-methyl-5-oxohexan-2-yl]-4-phenoxybenzamide has a molecular weight of 415.49 g/mol, XLogP of 3.18, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(ethoxymethoxy)-6-hydroxy-4-methyl-5-oxohexan-2-yl]-4-phenoxybenzamide is sourced from PubChem (CID 157080911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).