2-phenyl-5-[4-[(E)-2-[4-[(3S)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]ethenyl]phenyl]-1,3,4-oxadiazole

C39H30N4O — CID 98388512

IUPAC2-phenyl-5-[4-[(E)-2-[4-[(3S)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]ethenyl]phenyl]-1,3,4-oxadiazole
SMILESC(=C/c1ccccc1)\C1=NN(c2ccc(/C=C/c3ccc(-c4nnc(-c5ccccc5)o4)cc3)cc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C39H30N4O/c1-4-10-29(11-5-1)20-25-35-28-37(32-12-6-2-7-13-32)43(42-35)36-26-21-31(22-27-36)17-16-30-18-23-34(24-19-30)39-41-40-38(44-39)33-14-8-3-9-15-33/h1-27,37H,28H2/b17-16+,25-20+/t37-/m0/s1
InChIKeyBDVZMIKTMWLEPI-MTZJOQFRSA-N
MW570.70 g/mol
LogP9.59
Rot. Bonds8

About 2-phenyl-5-[4-[(E)-2-[4-[(3S)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]ethenyl]phenyl]-1,3,4-oxadiazole

2-phenyl-5-[4-[(E)-2-[4-[(3S)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]ethenyl]phenyl]-1,3,4-oxadiazole (PubChem CID 98388512) has the molecular formula C39H30N4O and a molecular weight of 570.70 g/mol. Its IUPAC name is 2-phenyl-5-[4-[(E)-2-[4-[(3S)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]ethenyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-phenyl-5-[4-[(E)-2-[4-[(3S)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]ethenyl]phenyl]-1,3,4-oxadiazole
PubChem CID98388512
Molecular FormulaC39H30N4O
Molecular Weight570.70 g/mol
Exact Mass570.24
IUPAC Name2-phenyl-5-[4-[(E)-2-[4-[(3S)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]ethenyl]phenyl]-1,3,4-oxadiazole
SMILESC(=C/c1ccccc1)\C1=NN(c2ccc(/C=C/c3ccc(-c4nnc(-c5ccccc5)o4)cc3)cc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C39H30N4O/c1-4-10-29(11-5-1)20-25-35-28-37(32-12-6-2-7-13-32)43(42-35)36-26-21-31(22-27-36)17-16-30-18-23-34(24-19-30)39-41-40-38(44-39)33-14-8-3-9-15-33/h1-27,37H,28H2/b17-16+,25-20+/t37-/m0/s1
InChIKeyBDVZMIKTMWLEPI-MTZJOQFRSA-N
XLogP9.59
TPSA54.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[4-[(E)-2-[4-[(3S)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]ethenyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-phenyl-5-[4-[(E)-2-[4-[(3S)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]ethenyl]phenyl]-1,3,4-oxadiazole (CID 98388512) is 2-phenyl-5-[4-[(E)-2-[4-[(3S)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]ethenyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-phenyl-5-[4-[(E)-2-[4-[(3S)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]ethenyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-phenyl-5-[4-[(E)-2-[4-[(3S)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]ethenyl]phenyl]-1,3,4-oxadiazole is C(=C/c1ccccc1)\C1=NN(c2ccc(/C=C/c3ccc(-c4nnc(-c5ccccc5)o4)cc3)cc2)[C@H](c2ccccc2)C1.
What is the InChIKey of 2-phenyl-5-[4-[(E)-2-[4-[(3S)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]ethenyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is BDVZMIKTMWLEPI-MTZJOQFRSA-N. The full InChI is InChI=1S/C39H30N4O/c1-4-10-29(11-5-1)20-25-35-28-37(32-12-6-2-7-13-32)43(42-35)36-26-21-31(22-27-36)17-16-30-18-23-34(24-19-30)39-41-40-38(44-39)33-14-8-3-9-15-33/h1-27,37H,28H2/b17-16+,25-20+/t37-/m0/s1.
What are the key properties of 2-phenyl-5-[4-[(E)-2-[4-[(3S)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]ethenyl]phenyl]-1,3,4-oxadiazole?
2-phenyl-5-[4-[(E)-2-[4-[(3S)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]ethenyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 570.70 g/mol, XLogP of 9.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[4-[(E)-2-[4-[(3S)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]ethenyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 98388512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).