(E)-N'-[2-chloro-5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-phenylprop-2-enehydrazide

C26H20Cl2F3N3O2 — CID 162562926

IUPAC(E)-N'-[2-chloro-5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-phenylprop-2-enehydrazide
SMILESCc1cc(Cl)cc(C2(C(F)(F)F)CC(c3ccc(Cl)c(NNC(=O)/C=C/c4ccccc4)c3)=NO2)c1
InChIInChI=1S/C26H20Cl2F3N3O2/c1-16-11-19(14-20(27)12-16)25(26(29,30)31)15-23(34-36-25)18-8-9-21(28)22(13-18)32-33-24(35)10-7-17-5-3-2-4-6-17/h2-14,32H,15H2,1H3,(H,33,35)/b10-7+
InChIKeyIGJXOWSJGPIVSA-JXMROGBWSA-N
MW534.37 g/mol
LogP7.04
Rot. Bonds6

About (E)-N'-[2-chloro-5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-phenylprop-2-enehydrazide

(E)-N'-[2-chloro-5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-phenylprop-2-enehydrazide (PubChem CID 162562926) has the molecular formula C26H20Cl2F3N3O2 and a molecular weight of 534.37 g/mol. Its IUPAC name is (E)-N'-[2-chloro-5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-phenylprop-2-enehydrazide.

Molecular Properties

Compound Name(E)-N'-[2-chloro-5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-phenylprop-2-enehydrazide
PubChem CID162562926
Molecular FormulaC26H20Cl2F3N3O2
Molecular Weight534.37 g/mol
Exact Mass533.09
IUPAC Name(E)-N'-[2-chloro-5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-phenylprop-2-enehydrazide
SMILESCc1cc(Cl)cc(C2(C(F)(F)F)CC(c3ccc(Cl)c(NNC(=O)/C=C/c4ccccc4)c3)=NO2)c1
InChIInChI=1S/C26H20Cl2F3N3O2/c1-16-11-19(14-20(27)12-16)25(26(29,30)31)15-23(34-36-25)18-8-9-21(28)22(13-18)32-33-24(35)10-7-17-5-3-2-4-6-17/h2-14,32H,15H2,1H3,(H,33,35)/b10-7+
InChIKeyIGJXOWSJGPIVSA-JXMROGBWSA-N
XLogP7.04
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.37
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N'-[2-chloro-5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-phenylprop-2-enehydrazide?
The IUPAC name of (E)-N'-[2-chloro-5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-phenylprop-2-enehydrazide (CID 162562926) is (E)-N'-[2-chloro-5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-phenylprop-2-enehydrazide.
What is the SMILES notation for (E)-N'-[2-chloro-5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-phenylprop-2-enehydrazide?
The canonical SMILES for (E)-N'-[2-chloro-5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-phenylprop-2-enehydrazide is Cc1cc(Cl)cc(C2(C(F)(F)F)CC(c3ccc(Cl)c(NNC(=O)/C=C/c4ccccc4)c3)=NO2)c1.
What is the InChIKey of (E)-N'-[2-chloro-5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-phenylprop-2-enehydrazide?
The InChIKey is IGJXOWSJGPIVSA-JXMROGBWSA-N. The full InChI is InChI=1S/C26H20Cl2F3N3O2/c1-16-11-19(14-20(27)12-16)25(26(29,30)31)15-23(34-36-25)18-8-9-21(28)22(13-18)32-33-24(35)10-7-17-5-3-2-4-6-17/h2-14,32H,15H2,1H3,(H,33,35)/b10-7+.
What are the key properties of (E)-N'-[2-chloro-5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-phenylprop-2-enehydrazide?
(E)-N'-[2-chloro-5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-phenylprop-2-enehydrazide has a molecular weight of 534.37 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[2-chloro-5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-phenylprop-2-enehydrazide is sourced from PubChem (CID 162562926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).