3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one

C25H20Cl2N4O3 — CID 90686160

IUPAC3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=NC(C(=O)N1C(=O)OCC1Cc1ccccc1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H20Cl2N4O3/c26-19-10-6-17(7-11-19)22(18-8-12-20(27)13-9-18)23(29-30-28)24(32)31-21(15-34-25(31)33)14-16-4-2-1-3-5-16/h1-13,21-23H,14-15H2
InChIKeyWMRHOKNQEDMBHH-UHFFFAOYSA-N
MW495.37 g/mol
LogP6.39
Rot. Bonds7

About 3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one

3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one (PubChem CID 90686160) has the molecular formula C25H20Cl2N4O3 and a molecular weight of 495.37 g/mol. Its IUPAC name is 3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one
PubChem CID90686160
Molecular FormulaC25H20Cl2N4O3
Molecular Weight495.37 g/mol
Exact Mass494.09
IUPAC Name3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=NC(C(=O)N1C(=O)OCC1Cc1ccccc1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H20Cl2N4O3/c26-19-10-6-17(7-11-19)22(18-8-12-20(27)13-9-18)23(29-30-28)24(32)31-21(15-34-25(31)33)14-16-4-2-1-3-5-16/h1-13,21-23H,14-15H2
InChIKeyWMRHOKNQEDMBHH-UHFFFAOYSA-N
XLogP6.39
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.37
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(4S)-3-[(2R)-2-azidopropanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 15597778
(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 86586539
(4S)-3-[(2S,3R)-2-azido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxypropanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 134564948
(4S)-3-[(2S)-2-azido-2-(4-methoxyphenyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 10546847
(4S)-3-[(2S)-2-azido-4-ethylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 90856066
(4S)-3-[(2S)-2-azido-2-(1-methylcyclopentyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 58208642
(4R)-4-benzyl-3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1,3-oxazolidin-2-one
CID 155077367
(4S)-3-[(2S)-2-azido-2-(4-methyloxan-4-yl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 58678655
3-[(2S)-2-azido-6,6-dimethoxy-4-phenylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 54221505
(4R)-4-benzyl-3-[3-(4-chlorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 69077529
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900

Frequently Asked Questions

What is the IUPAC name of 3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one (CID 90686160) is 3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one is [N-]=[N+]=NC(C(=O)N1C(=O)OCC1Cc1ccccc1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The InChIKey is WMRHOKNQEDMBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O3/c26-19-10-6-17(7-11-19)22(18-8-12-20(27)13-9-18)23(29-30-28)24(32)31-21(15-34-25(31)33)14-16-4-2-1-3-5-16/h1-13,21-23H,14-15H2.
What are the key properties of 3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one?
3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one has a molecular weight of 495.37 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 90686160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).