(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol

C20H16Cl3N3O2 — CID 58433641

IUPAC(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol
SMILES[C-]#[N+]c1ccc(C[C@@H](c2nnc(-c3ccc(Cl)c(Cl)c3)o2)[C@H](C)O)c(C)c1Cl
InChIInChI=1S/C20H16Cl3N3O2/c1-10-12(5-7-17(24-3)18(10)23)8-14(11(2)27)20-26-25-19(28-20)13-4-6-15(21)16(22)9-13/h4-7,9,11,14,27H,8H2,1-2H3/t11-,14+/m0/s1
InChIKeyLBBJQBFORYJZKJ-SMDDNHRTSA-N
MW436.73 g/mol
LogP6.26
Rot. Bonds5

About (2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol

(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol (PubChem CID 58433641) has the molecular formula C20H16Cl3N3O2 and a molecular weight of 436.73 g/mol. Its IUPAC name is (2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol.

Molecular Properties

Compound Name(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol
PubChem CID58433641
Molecular FormulaC20H16Cl3N3O2
Molecular Weight436.73 g/mol
Exact Mass435.03
IUPAC Name(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol
SMILES[C-]#[N+]c1ccc(C[C@@H](c2nnc(-c3ccc(Cl)c(Cl)c3)o2)[C@H](C)O)c(C)c1Cl
InChIInChI=1S/C20H16Cl3N3O2/c1-10-12(5-7-17(24-3)18(10)23)8-14(11(2)27)20-26-25-19(28-20)13-4-6-15(21)16(22)9-13/h4-7,9,11,14,27H,8H2,1-2H3/t11-,14+/m0/s1
InChIKeyLBBJQBFORYJZKJ-SMDDNHRTSA-N
XLogP6.26
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.73
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol;(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)-2-oxoethyl]-3-hydroxybutanamide;oxolane
CID 158529027
[4-[5-[(2R,3S)-3-acetyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 58433540
4-[5-[(2R,3S)-1-(3-chloro-4-isocyano-2-propylphenyl)-3-hydroxybutan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile
CID 58035699
tert-butyl-[4-[5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]-dimethylsilane
CID 58433589
[5-[5-[(2R,3R)-3-butanoyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl] butanoate
CID 58433554
[(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] butanoate
CID 58433674
2-[(E)-1-(3-chloro-4-isocyano-2-methylphenyl)but-2-en-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-(trifluoromethyl)benzohydrazide;(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-ol;thiophosphorosomethane
CID 158383223
N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol
CID 160743316
1-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 63195183
(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide
CID 58433695
2-[(1R)-1-chloroethyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 86314511
[(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propan-2-yl] benzoate
CID 59193083

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol?
The IUPAC name of (2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol (CID 58433641) is (2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol.
What is the SMILES notation for (2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol?
The canonical SMILES for (2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol is [C-]#[N+]c1ccc(C[C@@H](c2nnc(-c3ccc(Cl)c(Cl)c3)o2)[C@H](C)O)c(C)c1Cl.
What is the InChIKey of (2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol?
The InChIKey is LBBJQBFORYJZKJ-SMDDNHRTSA-N. The full InChI is InChI=1S/C20H16Cl3N3O2/c1-10-12(5-7-17(24-3)18(10)23)8-14(11(2)27)20-26-25-19(28-20)13-4-6-15(21)16(22)9-13/h4-7,9,11,14,27H,8H2,1-2H3/t11-,14+/m0/s1.
What are the key properties of (2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol?
(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol has a molecular weight of 436.73 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol is sourced from PubChem (CID 58433641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).