4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide

C23H21Cl2FN2O4 — CID 130286811

IUPAC4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide
SMILESCCN1OC[C@@H](NC(=O)c2ccc(C(=O)/C=C(/C)c3cc(Cl)c(F)c(Cl)c3)cc2C)C1=O
InChIInChI=1S/C23H21Cl2FN2O4/c1-4-28-23(31)19(11-32-28)27-22(30)16-6-5-14(7-13(16)3)20(29)8-12(2)15-9-17(24)21(26)18(25)10-15/h5-10,19H,4,11H2,1-3H3,(H,27,30)/b12-8-/t19-/m1/s1
InChIKeyZAYXLMHSVZBHPA-KEEQEYLASA-N
MW479.34 g/mol
LogP4.62
Rot. Bonds6

About 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide

4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide (PubChem CID 130286811) has the molecular formula C23H21Cl2FN2O4 and a molecular weight of 479.34 g/mol. Its IUPAC name is 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide
PubChem CID130286811
Molecular FormulaC23H21Cl2FN2O4
Molecular Weight479.34 g/mol
Exact Mass478.09
IUPAC Name4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide
SMILESCCN1OC[C@@H](NC(=O)c2ccc(C(=O)/C=C(/C)c3cc(Cl)c(F)c(Cl)c3)cc2C)C1=O
InChIInChI=1S/C23H21Cl2FN2O4/c1-4-28-23(31)19(11-32-28)27-22(30)16-6-5-14(7-13(16)3)20(29)8-12(2)15-9-17(24)21(26)18(25)10-15/h5-10,19H,4,11H2,1-3H3,(H,27,30)/b12-8-/t19-/m1/s1
InChIKeyZAYXLMHSVZBHPA-KEEQEYLASA-N
XLogP4.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide
CID 130288763
4-acetyl-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide
CID 67247896
4-[5-(3,5-dichloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide
CID 145352083
4-[C-[(3,5-dichlorophenyl)methyl]-N-methylcarbonimidoyl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide
CID 145017275
4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide
CID 89253503
4-[(5S)-5-[(2E,4E)-4,6-dichlorohexa-2,4-dien-2-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide
CID 163413146
4-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzohydrazide
CID 142606843
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide
CID 123746720
N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]acetamide
CID 163892364
4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoic acid
CID 141356807
4-[(E)-1-aminoprop-1-en-2-yl]-N-cyclopropyl-2-methylbenzamide
CID 144755703
N-[(4R)-3-oxo-2-(2,2,2-trifluoroethyl)-1,2-oxazolidin-4-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 130236885

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide?
The IUPAC name of 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide (CID 130286811) is 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide.
What is the SMILES notation for 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide?
The canonical SMILES for 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide is CCN1OC[C@@H](NC(=O)c2ccc(C(=O)/C=C(/C)c3cc(Cl)c(F)c(Cl)c3)cc2C)C1=O.
What is the InChIKey of 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide?
The InChIKey is ZAYXLMHSVZBHPA-KEEQEYLASA-N. The full InChI is InChI=1S/C23H21Cl2FN2O4/c1-4-28-23(31)19(11-32-28)27-22(30)16-6-5-14(7-13(16)3)20(29)8-12(2)15-9-17(24)21(26)18(25)10-15/h5-10,19H,4,11H2,1-3H3,(H,27,30)/b12-8-/t19-/m1/s1.
What are the key properties of 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide?
4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide has a molecular weight of 479.34 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide is sourced from PubChem (CID 130286811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).