2-[4-(2,2-diphenylethenyl)phenyl]-5,7-dimethyl-1,3-benzoxazole

C29H23NO — CID 70556219

IUPAC2-[4-(2,2-diphenylethenyl)phenyl]-5,7-dimethyl-1,3-benzoxazole
SMILESCc1cc(C)c2oc(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)nc2c1
InChIInChI=1S/C29H23NO/c1-20-17-21(2)28-27(18-20)30-29(31-28)25-15-13-22(14-16-25)19-26(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-19H,1-2H3
InChIKeyBACIFXPABRTWQJ-UHFFFAOYSA-N
MW401.51 g/mol
LogP7.70
Rot. Bonds4

About 2-[4-(2,2-diphenylethenyl)phenyl]-5,7-dimethyl-1,3-benzoxazole

2-[4-(2,2-diphenylethenyl)phenyl]-5,7-dimethyl-1,3-benzoxazole (PubChem CID 70556219) has the molecular formula C29H23NO and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[4-(2,2-diphenylethenyl)phenyl]-5,7-dimethyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(2,2-diphenylethenyl)phenyl]-5,7-dimethyl-1,3-benzoxazole
PubChem CID70556219
Molecular FormulaC29H23NO
Molecular Weight401.51 g/mol
Exact Mass401.18
IUPAC Name2-[4-(2,2-diphenylethenyl)phenyl]-5,7-dimethyl-1,3-benzoxazole
SMILESCc1cc(C)c2oc(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)nc2c1
InChIInChI=1S/C29H23NO/c1-20-17-21(2)28-27(18-20)30-29(31-28)25-15-13-22(14-16-25)19-26(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-19H,1-2H3
InChIKeyBACIFXPABRTWQJ-UHFFFAOYSA-N
XLogP7.70
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[4-(2,2-diphenylethenyl)phenyl]-5,7-dimethyl-1,3-benzoxazole?
The IUPAC name of 2-[4-(2,2-diphenylethenyl)phenyl]-5,7-dimethyl-1,3-benzoxazole (CID 70556219) is 2-[4-(2,2-diphenylethenyl)phenyl]-5,7-dimethyl-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(2,2-diphenylethenyl)phenyl]-5,7-dimethyl-1,3-benzoxazole?
The canonical SMILES for 2-[4-(2,2-diphenylethenyl)phenyl]-5,7-dimethyl-1,3-benzoxazole is Cc1cc(C)c2oc(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)nc2c1.
What is the InChIKey of 2-[4-(2,2-diphenylethenyl)phenyl]-5,7-dimethyl-1,3-benzoxazole?
The InChIKey is BACIFXPABRTWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO/c1-20-17-21(2)28-27(18-20)30-29(31-28)25-15-13-22(14-16-25)19-26(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-19H,1-2H3.
What are the key properties of 2-[4-(2,2-diphenylethenyl)phenyl]-5,7-dimethyl-1,3-benzoxazole?
2-[4-(2,2-diphenylethenyl)phenyl]-5,7-dimethyl-1,3-benzoxazole has a molecular weight of 401.51 g/mol, XLogP of 7.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-diphenylethenyl)phenyl]-5,7-dimethyl-1,3-benzoxazole is sourced from PubChem (CID 70556219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).