2-phenyl-7-[2-[(2-phenyl-1,3-benzoxazol-7-yl)methyl]prop-2-enyl]-1,3-benzoxazole

C30H22N2O2 — CID 101078184

IUPAC2-phenyl-7-[2-[(2-phenyl-1,3-benzoxazol-7-yl)methyl]prop-2-enyl]-1,3-benzoxazole
SMILESC=C(Cc1cccc2nc(-c3ccccc3)oc12)Cc1cccc2nc(-c3ccccc3)oc12
InChIInChI=1S/C30H22N2O2/c1-20(18-23-14-8-16-25-27(23)33-29(31-25)21-10-4-2-5-11-21)19-24-15-9-17-26-28(24)34-30(32-26)22-12-6-3-7-13-22/h2-17H,1,18-19H2
InChIKeyAPWJQNCPGBGXFI-UHFFFAOYSA-N
MW442.52 g/mol
LogP7.64
Rot. Bonds6

About 2-phenyl-7-[2-[(2-phenyl-1,3-benzoxazol-7-yl)methyl]prop-2-enyl]-1,3-benzoxazole

2-phenyl-7-[2-[(2-phenyl-1,3-benzoxazol-7-yl)methyl]prop-2-enyl]-1,3-benzoxazole (PubChem CID 101078184) has the molecular formula C30H22N2O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-phenyl-7-[2-[(2-phenyl-1,3-benzoxazol-7-yl)methyl]prop-2-enyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-phenyl-7-[2-[(2-phenyl-1,3-benzoxazol-7-yl)methyl]prop-2-enyl]-1,3-benzoxazole
PubChem CID101078184
Molecular FormulaC30H22N2O2
Molecular Weight442.52 g/mol
Exact Mass442.17
IUPAC Name2-phenyl-7-[2-[(2-phenyl-1,3-benzoxazol-7-yl)methyl]prop-2-enyl]-1,3-benzoxazole
SMILESC=C(Cc1cccc2nc(-c3ccccc3)oc12)Cc1cccc2nc(-c3ccccc3)oc12
InChIInChI=1S/C30H22N2O2/c1-20(18-23-14-8-16-25-27(23)33-29(31-25)21-10-4-2-5-11-21)19-24-15-9-17-26-28(24)34-30(32-26)22-12-6-3-7-13-22/h2-17H,1,18-19H2
InChIKeyAPWJQNCPGBGXFI-UHFFFAOYSA-N
XLogP7.64
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-2-(4-phenylphenyl)-1,3-benzoxazole
CID 15259011
7-tert-butyl-2-phenyl-1,3-benzoxazole
CID 175772707
4-(7-benzyl-1,3-benzoxazol-2-yl)-2,6-dichloroaniline
CID 50883317
(5-methoxy-2-phenyl-1,3-benzoxazol-7-yl)methanol
CID 76851601
4-(7-benzyl-1,3-benzoxazol-2-yl)-2-chloroaniline
CID 50883313
2-(3-fluorophenyl)-1,3-benzoxazole-7-carboxylic acid;2-phenyl-1,3-benzoxazole-7-carboxylic acid
CID 158103086
(2-benzyl-1,3-benzoxazol-7-yl)methanol
CID 76851596
[3-(7-chloro-1,3-benzoxazol-2-yl)phenyl]methanamine
CID 81433640
2-(4-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid
CID 59625768
2-[4-bromo-2-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]propan-2-ol
CID 168832391
7-fluoro-2-(4-fluorophenyl)-1,3-benzoxazole
CID 82231372
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-7-[2-[(2-phenyl-1,3-benzoxazol-7-yl)methyl]prop-2-enyl]-1,3-benzoxazole?
The IUPAC name of 2-phenyl-7-[2-[(2-phenyl-1,3-benzoxazol-7-yl)methyl]prop-2-enyl]-1,3-benzoxazole (CID 101078184) is 2-phenyl-7-[2-[(2-phenyl-1,3-benzoxazol-7-yl)methyl]prop-2-enyl]-1,3-benzoxazole.
What is the SMILES notation for 2-phenyl-7-[2-[(2-phenyl-1,3-benzoxazol-7-yl)methyl]prop-2-enyl]-1,3-benzoxazole?
The canonical SMILES for 2-phenyl-7-[2-[(2-phenyl-1,3-benzoxazol-7-yl)methyl]prop-2-enyl]-1,3-benzoxazole is C=C(Cc1cccc2nc(-c3ccccc3)oc12)Cc1cccc2nc(-c3ccccc3)oc12.
What is the InChIKey of 2-phenyl-7-[2-[(2-phenyl-1,3-benzoxazol-7-yl)methyl]prop-2-enyl]-1,3-benzoxazole?
The InChIKey is APWJQNCPGBGXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O2/c1-20(18-23-14-8-16-25-27(23)33-29(31-25)21-10-4-2-5-11-21)19-24-15-9-17-26-28(24)34-30(32-26)22-12-6-3-7-13-22/h2-17H,1,18-19H2.
What are the key properties of 2-phenyl-7-[2-[(2-phenyl-1,3-benzoxazol-7-yl)methyl]prop-2-enyl]-1,3-benzoxazole?
2-phenyl-7-[2-[(2-phenyl-1,3-benzoxazol-7-yl)methyl]prop-2-enyl]-1,3-benzoxazole has a molecular weight of 442.52 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-7-[2-[(2-phenyl-1,3-benzoxazol-7-yl)methyl]prop-2-enyl]-1,3-benzoxazole is sourced from PubChem (CID 101078184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).