4,6-ditert-butyl-2-[4-[3-phenyl-5-(2-phenylethenyl)-3,4-dihydropyrazol-2-yl]phenyl]-1,3-benzoxazole

C38H39N3O — CID 69050490

IUPAC4,6-ditert-butyl-2-[4-[3-phenyl-5-(2-phenylethenyl)-3,4-dihydropyrazol-2-yl]phenyl]-1,3-benzoxazole
SMILESCC(C)(C)c1cc(C(C)(C)C)c2nc(-c3ccc(N4N=C(C=Cc5ccccc5)CC4c4ccccc4)cc3)oc2c1
InChIInChI=1S/C38H39N3O/c1-37(2,3)29-23-32(38(4,5)6)35-34(24-29)42-36(39-35)28-18-21-31(22-19-28)41-33(27-15-11-8-12-16-27)25-30(40-41)20-17-26-13-9-7-10-14-26/h7-24,33H,25H2,1-6H3
InChIKeyGMXDGAAOTJTFGC-UHFFFAOYSA-N
MW553.75 g/mol
LogP10.11
Rot. Bonds5

About 4,6-ditert-butyl-2-[4-[3-phenyl-5-(2-phenylethenyl)-3,4-dihydropyrazol-2-yl]phenyl]-1,3-benzoxazole

4,6-ditert-butyl-2-[4-[3-phenyl-5-(2-phenylethenyl)-3,4-dihydropyrazol-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 69050490) has the molecular formula C38H39N3O and a molecular weight of 553.75 g/mol. Its IUPAC name is 4,6-ditert-butyl-2-[4-[3-phenyl-5-(2-phenylethenyl)-3,4-dihydropyrazol-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name4,6-ditert-butyl-2-[4-[3-phenyl-5-(2-phenylethenyl)-3,4-dihydropyrazol-2-yl]phenyl]-1,3-benzoxazole
PubChem CID69050490
Molecular FormulaC38H39N3O
Molecular Weight553.75 g/mol
Exact Mass553.31
IUPAC Name4,6-ditert-butyl-2-[4-[3-phenyl-5-(2-phenylethenyl)-3,4-dihydropyrazol-2-yl]phenyl]-1,3-benzoxazole
SMILESCC(C)(C)c1cc(C(C)(C)C)c2nc(-c3ccc(N4N=C(C=Cc5ccccc5)CC4c4ccccc4)cc3)oc2c1
InChIInChI=1S/C38H39N3O/c1-37(2,3)29-23-32(38(4,5)6)35-34(24-29)42-36(39-35)28-18-21-31(22-19-28)41-33(27-15-11-8-12-16-27)25-30(40-41)20-17-26-13-9-7-10-14-26/h7-24,33H,25H2,1-6H3
InChIKeyGMXDGAAOTJTFGC-UHFFFAOYSA-N
XLogP10.11
TPSA41.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.75
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
(3S)-2-(3-fluorophenyl)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazole
CID 7188125
4-[5-[2-(4-tert-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 69048476
3-phenyl-5-(2-phenylethenyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 3688363
(3S)-3-(4-methoxyphenyl)-5-[(Z)-2-(4-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
CID 92909932
(3R)-3-(4-chlorophenyl)-5-[(E)-2-(4-chlorophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
CID 7329476
(3R)-2-(2,4-dichlorophenyl)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazole
CID 7452261
(3S)-2-(3-fluorophenyl)-3-(4-methoxyphenyl)-5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydropyrazole
CID 92910023
3-(4-butylphenyl)-5-[2-(4-butylphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
CID 54544845
ethyl (E)-2-cyano-3-[4-[(3R)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]prop-2-enoate
CID 25358370
3-(3,5-dimethoxyphenyl)-5-[2-(3,5-dimethoxyphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
CID 67335414
2-(4-fluorophenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethenyl]-3,4-dihydropyrazole
CID 3112386

Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-2-[4-[3-phenyl-5-(2-phenylethenyl)-3,4-dihydropyrazol-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 4,6-ditert-butyl-2-[4-[3-phenyl-5-(2-phenylethenyl)-3,4-dihydropyrazol-2-yl]phenyl]-1,3-benzoxazole (CID 69050490) is 4,6-ditert-butyl-2-[4-[3-phenyl-5-(2-phenylethenyl)-3,4-dihydropyrazol-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 4,6-ditert-butyl-2-[4-[3-phenyl-5-(2-phenylethenyl)-3,4-dihydropyrazol-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 4,6-ditert-butyl-2-[4-[3-phenyl-5-(2-phenylethenyl)-3,4-dihydropyrazol-2-yl]phenyl]-1,3-benzoxazole is CC(C)(C)c1cc(C(C)(C)C)c2nc(-c3ccc(N4N=C(C=Cc5ccccc5)CC4c4ccccc4)cc3)oc2c1.
What is the InChIKey of 4,6-ditert-butyl-2-[4-[3-phenyl-5-(2-phenylethenyl)-3,4-dihydropyrazol-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is GMXDGAAOTJTFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N3O/c1-37(2,3)29-23-32(38(4,5)6)35-34(24-29)42-36(39-35)28-18-21-31(22-19-28)41-33(27-15-11-8-12-16-27)25-30(40-41)20-17-26-13-9-7-10-14-26/h7-24,33H,25H2,1-6H3.
What are the key properties of 4,6-ditert-butyl-2-[4-[3-phenyl-5-(2-phenylethenyl)-3,4-dihydropyrazol-2-yl]phenyl]-1,3-benzoxazole?
4,6-ditert-butyl-2-[4-[3-phenyl-5-(2-phenylethenyl)-3,4-dihydropyrazol-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 553.75 g/mol, XLogP of 10.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-2-[4-[3-phenyl-5-(2-phenylethenyl)-3,4-dihydropyrazol-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 69050490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).