N-[4-[(2R)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide

C26H22ClN3O4 — CID 95053061

IUPACN-[4-[(2R)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide
SMILESC=CCc1cccc([C@H]2OC(c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)=NN2C(C)=O)c1O
InChIInChI=1S/C26H22ClN3O4/c1-3-5-17-6-4-7-22(23(17)32)26-30(16(2)31)29-25(34-26)19-10-14-21(15-11-19)28-24(33)18-8-12-20(27)13-9-18/h3-4,6-15,26,32H,1,5H2,2H3,(H,28,33)/t26-/m1/s1
InChIKeyPRNBHALOLWAULO-AREMUKBSSA-N
MW475.93 g/mol
LogP5.27
Rot. Bonds6

About N-[4-[(2R)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide

N-[4-[(2R)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide (PubChem CID 95053061) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is N-[4-[(2R)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[(2R)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide
PubChem CID95053061
Molecular FormulaC26H22ClN3O4
Molecular Weight475.93 g/mol
Exact Mass475.13
IUPAC NameN-[4-[(2R)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide
SMILESC=CCc1cccc([C@H]2OC(c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)=NN2C(C)=O)c1O
InChIInChI=1S/C26H22ClN3O4/c1-3-5-17-6-4-7-22(23(17)32)26-30(16(2)31)29-25(34-26)19-10-14-21(15-11-19)28-24(33)18-8-12-20(27)13-9-18/h3-4,6-15,26,32H,1,5H2,2H3,(H,28,33)/t26-/m1/s1
InChIKeyPRNBHALOLWAULO-AREMUKBSSA-N
XLogP5.27
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.93
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(2S)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide
CID 95053062
N-[4-[(2S)-3-acetyl-2-pyridin-2-yl-2H-1,3,4-oxadiazol-5-yl]phenyl]-3-chlorobenzamide
CID 95053024
N-[3-[3-acetyl-5-(4-fluorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]benzamide
CID 53020454
N-[4-[(2S)-3-acetyl-5-(5-methylfuran-2-yl)-2H-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzamide
CID 92713031
N-[2-[(2R)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide
CID 92707047
4-chloro-N-[4-(prop-2-enoylamino)phenyl]benzamide
CID 166410938
1-[(2R)-2,5-bis(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 752951
1-[(2S)-2-(2,4-dichlorophenyl)-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 1203227
N-(4-chlorophenyl)-N'-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]oxamide
CID 136822704
N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-4-phenylbenzamide
CID 4099820
N-(4-chlorophenyl)-4-(1,3,4-oxadiazol-2-yl)benzamide
CID 9073204
1-[(2R)-2-(4-methylphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53465288

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide?
The IUPAC name of N-[4-[(2R)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide (CID 95053061) is N-[4-[(2R)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide.
What is the SMILES notation for N-[4-[(2R)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide?
The canonical SMILES for N-[4-[(2R)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide is C=CCc1cccc([C@H]2OC(c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)=NN2C(C)=O)c1O.
What is the InChIKey of N-[4-[(2R)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide?
The InChIKey is PRNBHALOLWAULO-AREMUKBSSA-N. The full InChI is InChI=1S/C26H22ClN3O4/c1-3-5-17-6-4-7-22(23(17)32)26-30(16(2)31)29-25(34-26)19-10-14-21(15-11-19)28-24(33)18-8-12-20(27)13-9-18/h3-4,6-15,26,32H,1,5H2,2H3,(H,28,33)/t26-/m1/s1.
What are the key properties of N-[4-[(2R)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide?
N-[4-[(2R)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide has a molecular weight of 475.93 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide is sourced from PubChem (CID 95053061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).