3-[(3R)-7-chloro-4,4-dimethyl-3-(2-phenylmethoxyethyl)heptanoyl]-1,3-oxazolidin-2-one

C21H30ClNO4 — CID 11452241

IUPAC3-[(3R)-7-chloro-4,4-dimethyl-3-(2-phenylmethoxyethyl)heptanoyl]-1,3-oxazolidin-2-one
SMILESCC(C)(CCCCl)C(CCOCc1ccccc1)CC(=O)N1CCOC1=O
InChIInChI=1S/C21H30ClNO4/c1-21(2,10-6-11-22)18(15-19(24)23-12-14-27-20(23)25)9-13-26-16-17-7-4-3-5-8-17/h3-5,7-8,18H,6,9-16H2,1-2H3
InChIKeyXORJZEYOYDRLDS-UHFFFAOYSA-N
MW395.93 g/mol
LogP4.62
Rot. Bonds11

About 3-[(3R)-7-chloro-4,4-dimethyl-3-(2-phenylmethoxyethyl)heptanoyl]-1,3-oxazolidin-2-one

3-[(3R)-7-chloro-4,4-dimethyl-3-(2-phenylmethoxyethyl)heptanoyl]-1,3-oxazolidin-2-one (PubChem CID 11452241) has the molecular formula C21H30ClNO4 and a molecular weight of 395.93 g/mol. Its IUPAC name is 3-[(3R)-7-chloro-4,4-dimethyl-3-(2-phenylmethoxyethyl)heptanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(3R)-7-chloro-4,4-dimethyl-3-(2-phenylmethoxyethyl)heptanoyl]-1,3-oxazolidin-2-one
PubChem CID11452241
Molecular FormulaC21H30ClNO4
Molecular Weight395.93 g/mol
Exact Mass395.19
IUPAC Name3-[(3R)-7-chloro-4,4-dimethyl-3-(2-phenylmethoxyethyl)heptanoyl]-1,3-oxazolidin-2-one
SMILESCC(C)(CCCCl)C(CCOCc1ccccc1)CC(=O)N1CCOC1=O
InChIInChI=1S/C21H30ClNO4/c1-21(2,10-6-11-22)18(15-19(24)23-12-14-27-20(23)25)9-13-26-16-17-7-4-3-5-8-17/h3-5,7-8,18H,6,9-16H2,1-2H3
InChIKeyXORJZEYOYDRLDS-UHFFFAOYSA-N
XLogP4.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[(3R)-7-chloro-4,4-dimethyl-3-(2-phenylmethoxyethyl)heptanoyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

3-(2-methyl-4-phenylmethoxybutanoyl)-1,3-oxazolidin-2-one
CID 137468469
3-[(3R)-4-methyl-3-phenylpentanoyl]-1,3-oxazolidin-2-one
CID 11139889
3-[(3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylmethoxyamino)propanoyl]-1,3-oxazolidin-2-one
CID 11013955
ethyl 2-(dibenzylamino)-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butanoate
CID 102477685
3-[(1S,2S)-4-[bis[tert-butyl(dimethyl)silyl]methyl]-2-(phenylmethoxymethyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
CID 132500460
3-[2-[(2S,4R,6R)-6-(phenylmethoxymethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetyl]-1,3-oxazolidin-2-one
CID 57343299
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentanoate
CID 11222352
3-[(3R)-3-sulfanylhexanoyl]-1,3-oxazolidin-2-one
CID 102035689
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
3-[(3R,4S)-2-benzyl-3-(phenylmethoxymethyl)-1,2-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one
CID 11223206
ethyl 2-(N-methylanilino)-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butanoate
CID 101139378
3-[3-(1,2-oxazol-3-yl)-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 143640419

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-7-chloro-4,4-dimethyl-3-(2-phenylmethoxyethyl)heptanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(3R)-7-chloro-4,4-dimethyl-3-(2-phenylmethoxyethyl)heptanoyl]-1,3-oxazolidin-2-one (CID 11452241) is 3-[(3R)-7-chloro-4,4-dimethyl-3-(2-phenylmethoxyethyl)heptanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(3R)-7-chloro-4,4-dimethyl-3-(2-phenylmethoxyethyl)heptanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(3R)-7-chloro-4,4-dimethyl-3-(2-phenylmethoxyethyl)heptanoyl]-1,3-oxazolidin-2-one is CC(C)(CCCCl)C(CCOCc1ccccc1)CC(=O)N1CCOC1=O.
What is the InChIKey of 3-[(3R)-7-chloro-4,4-dimethyl-3-(2-phenylmethoxyethyl)heptanoyl]-1,3-oxazolidin-2-one?
The InChIKey is XORJZEYOYDRLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClNO4/c1-21(2,10-6-11-22)18(15-19(24)23-12-14-27-20(23)25)9-13-26-16-17-7-4-3-5-8-17/h3-5,7-8,18H,6,9-16H2,1-2H3.
What are the key properties of 3-[(3R)-7-chloro-4,4-dimethyl-3-(2-phenylmethoxyethyl)heptanoyl]-1,3-oxazolidin-2-one?
3-[(3R)-7-chloro-4,4-dimethyl-3-(2-phenylmethoxyethyl)heptanoyl]-1,3-oxazolidin-2-one has a molecular weight of 395.93 g/mol, XLogP of 4.62, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-7-chloro-4,4-dimethyl-3-(2-phenylmethoxyethyl)heptanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11452241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).