3-[2-[2-(2,4-dichloroheptyl)phenyl]heptanoyl]-1,3-oxazolidin-2-one

C23H33Cl2NO3 — CID 174867255

IUPAC3-[2-[2-(2,4-dichloroheptyl)phenyl]heptanoyl]-1,3-oxazolidin-2-one
SMILESCCCCCC(C(=O)N1CCOC1=O)c1ccccc1CC(Cl)CC(Cl)CCC
InChIInChI=1S/C23H33Cl2NO3/c1-3-5-6-12-21(22(27)26-13-14-29-23(26)28)20-11-8-7-10-17(20)15-19(25)16-18(24)9-4-2/h7-8,10-11,18-19,21H,3-6,9,12-16H2,1-2H3
InChIKeyMTUQVMAVNIVOGE-UHFFFAOYSA-N
MW442.43 g/mol
LogP6.28
Rot. Bonds12

About 3-[2-[2-(2,4-dichloroheptyl)phenyl]heptanoyl]-1,3-oxazolidin-2-one

3-[2-[2-(2,4-dichloroheptyl)phenyl]heptanoyl]-1,3-oxazolidin-2-one (PubChem CID 174867255) has the molecular formula C23H33Cl2NO3 and a molecular weight of 442.43 g/mol. Its IUPAC name is 3-[2-[2-(2,4-dichloroheptyl)phenyl]heptanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[2-(2,4-dichloroheptyl)phenyl]heptanoyl]-1,3-oxazolidin-2-one
PubChem CID174867255
Molecular FormulaC23H33Cl2NO3
Molecular Weight442.43 g/mol
Exact Mass441.18
IUPAC Name3-[2-[2-(2,4-dichloroheptyl)phenyl]heptanoyl]-1,3-oxazolidin-2-one
SMILESCCCCCC(C(=O)N1CCOC1=O)c1ccccc1CC(Cl)CC(Cl)CCC
InChIInChI=1S/C23H33Cl2NO3/c1-3-5-6-12-21(22(27)26-13-14-29-23(26)28)20-11-8-7-10-17(20)15-19(25)16-18(24)9-4-2/h7-8,10-11,18-19,21H,3-6,9,12-16H2,1-2H3
InChIKeyMTUQVMAVNIVOGE-UHFFFAOYSA-N
XLogP6.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.43
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-phenyl-2-(4-phenylphenyl)propanoyl]-1,3-oxazolidin-2-one
CID 166438755
3-[3-(1H-indol-3-yl)decanoyl]-1,3-oxazolidin-2-one
CID 102037728
3-[2-(2-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one;toluene
CID 156875784
3-[(3R)-3-sulfanylhexanoyl]-1,3-oxazolidin-2-one
CID 102035689
3-[2-(2,6-dimethoxyphenyl)-5-phenylpentanoyl]-1,3-oxazolidin-2-one
CID 162786028
3-(2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 10397067
3-[2-(2,4-ditert-butyl-6-methoxyphenyl)hexanoyl]-1,3-oxazolidin-2-one
CID 162733889
3-(2-methyl-4-phenylmethoxybutanoyl)-1,3-oxazolidin-2-one
CID 137468469
3-[2-cyclopropyl-2-(2-phenylsulfanylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 134949776
3-(3-hydroxy-2-methyl-3-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 10682057
1-(2-chlorotridecyl)-2-methylbenzene
CID 65426616
S-[(2R)-2-benzyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate
CID 102197437

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2,4-dichloroheptyl)phenyl]heptanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[2-(2,4-dichloroheptyl)phenyl]heptanoyl]-1,3-oxazolidin-2-one (CID 174867255) is 3-[2-[2-(2,4-dichloroheptyl)phenyl]heptanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[2-(2,4-dichloroheptyl)phenyl]heptanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[2-(2,4-dichloroheptyl)phenyl]heptanoyl]-1,3-oxazolidin-2-one is CCCCCC(C(=O)N1CCOC1=O)c1ccccc1CC(Cl)CC(Cl)CCC.
What is the InChIKey of 3-[2-[2-(2,4-dichloroheptyl)phenyl]heptanoyl]-1,3-oxazolidin-2-one?
The InChIKey is MTUQVMAVNIVOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33Cl2NO3/c1-3-5-6-12-21(22(27)26-13-14-29-23(26)28)20-11-8-7-10-17(20)15-19(25)16-18(24)9-4-2/h7-8,10-11,18-19,21H,3-6,9,12-16H2,1-2H3.
What are the key properties of 3-[2-[2-(2,4-dichloroheptyl)phenyl]heptanoyl]-1,3-oxazolidin-2-one?
3-[2-[2-(2,4-dichloroheptyl)phenyl]heptanoyl]-1,3-oxazolidin-2-one has a molecular weight of 442.43 g/mol, XLogP of 6.28, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2,4-dichloroheptyl)phenyl]heptanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 174867255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).