6-(3-bromophenoxy)-4,4-dimethyl-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide

C18H22BrNO5 — CID 130387786

IUPAC6-(3-bromophenoxy)-4,4-dimethyl-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide
SMILESCC(C)(CCOc1cccc(Br)c1)C(=O)CC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C18H22BrNO5/c1-18(2,7-9-24-13-5-3-4-12(19)10-13)15(21)11-16(22)20-14-6-8-25-17(14)23/h3-5,10,14H,6-9,11H2,1-2H3,(H,20,22)/t14-/m0/s1
InChIKeyISHPOAJTFXVGEN-AWEZNQCLSA-N
MW412.28 g/mol
LogP2.64
Rot. Bonds8

About 6-(3-bromophenoxy)-4,4-dimethyl-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide

6-(3-bromophenoxy)-4,4-dimethyl-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide (PubChem CID 130387786) has the molecular formula C18H22BrNO5 and a molecular weight of 412.28 g/mol. Its IUPAC name is 6-(3-bromophenoxy)-4,4-dimethyl-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide.

Molecular Properties

Compound Name6-(3-bromophenoxy)-4,4-dimethyl-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide
PubChem CID130387786
Molecular FormulaC18H22BrNO5
Molecular Weight412.28 g/mol
Exact Mass411.07
IUPAC Name6-(3-bromophenoxy)-4,4-dimethyl-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide
SMILESCC(C)(CCOc1cccc(Br)c1)C(=O)CC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C18H22BrNO5/c1-18(2,7-9-24-13-5-3-4-12(19)10-13)15(21)11-16(22)20-14-6-8-25-17(14)23/h3-5,10,14H,6-9,11H2,1-2H3,(H,20,22)/t14-/m0/s1
InChIKeyISHPOAJTFXVGEN-AWEZNQCLSA-N
XLogP2.64
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-(3-bromophenoxy)-4,4-dimethyl-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-bromophenoxy)-N-tert-butylbutanamide
CID 112763236
N-[2-(3-bromophenoxy)ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 60694319
N-(1-amino-2-methylpropan-2-yl)-3-(3-bromophenoxy)propanamide
CID 119522531
1-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene
CID 79453369
3-(3-bromophenoxy)-N-(1-hydroxy-2-methylpropan-2-yl)propanamide
CID 43390558
2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 155519076
3-(3-bromophenoxy)-N-(2-methyl-2-morpholin-4-ylpropyl)propanamide
CID 51146623
4-(3-bromophenoxy)-N-(3-methylpiperidin-4-yl)butanamide
CID 120554975
N-[2-[2-(3-bromophenoxy)ethyl]-2-methylpentyl]cyclopropanamine
CID 63508914
N-(2-oxooxolan-3-yl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 2998651
methane;3-oxo-N-(2-oxooxolan-3-yl)pentanamide
CID 159463313
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880299

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenoxy)-4,4-dimethyl-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide?
The IUPAC name of 6-(3-bromophenoxy)-4,4-dimethyl-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide (CID 130387786) is 6-(3-bromophenoxy)-4,4-dimethyl-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide.
What is the SMILES notation for 6-(3-bromophenoxy)-4,4-dimethyl-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide?
The canonical SMILES for 6-(3-bromophenoxy)-4,4-dimethyl-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide is CC(C)(CCOc1cccc(Br)c1)C(=O)CC(=O)N[C@H]1CCOC1=O.
What is the InChIKey of 6-(3-bromophenoxy)-4,4-dimethyl-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide?
The InChIKey is ISHPOAJTFXVGEN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22BrNO5/c1-18(2,7-9-24-13-5-3-4-12(19)10-13)15(21)11-16(22)20-14-6-8-25-17(14)23/h3-5,10,14H,6-9,11H2,1-2H3,(H,20,22)/t14-/m0/s1.
What are the key properties of 6-(3-bromophenoxy)-4,4-dimethyl-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide?
6-(3-bromophenoxy)-4,4-dimethyl-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide has a molecular weight of 412.28 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenoxy)-4,4-dimethyl-3-oxo-N-[(3S)-2-oxooxolan-3-yl]hexanamide is sourced from PubChem (CID 130387786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).