5,7-dimethyl-2-[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]-1,3-benzoxazole

C29H23NO — CID 6441624

IUPAC5,7-dimethyl-2-[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]-1,3-benzoxazole
SMILESCc1cc(C)c2oc(-c3ccc(/C=C/c4ccc(-c5ccccc5)cc4)cc3)nc2c1
InChIInChI=1S/C29H23NO/c1-20-18-21(2)28-27(19-20)30-29(31-28)26-16-12-23(13-17-26)9-8-22-10-14-25(15-11-22)24-6-4-3-5-7-24/h3-19H,1-2H3/b9-8+
InChIKeyPQKKXHAZEZTNFG-CMDGGOBGSA-N
MW401.51 g/mol
LogP7.95
Rot. Bonds4

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

5,7-dimethyl-2-[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]-1,3-benzoxazole (PubChem CID 6441624) has the molecular formula C29H23NO and a molecular weight of 401.51 g/mol. Its IUPAC name is 5,7-dimethyl-2-[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5,7-dimethyl-2-[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]-1,3-benzoxazole
PubChem CID6441624
Molecular FormulaC29H23NO
Molecular Weight401.51 g/mol
Exact Mass401.18
IUPAC Name5,7-dimethyl-2-[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]-1,3-benzoxazole
SMILESCc1cc(C)c2oc(-c3ccc(/C=C/c4ccc(-c5ccccc5)cc4)cc3)nc2c1
InChIInChI=1S/C29H23NO/c1-20-18-21(2)28-27(19-20)30-29(31-28)26-16-12-23(13-17-26)9-8-22-10-14-25(15-11-22)24-6-4-3-5-7-24/h3-19H,1-2H3/b9-8+
InChIKeyPQKKXHAZEZTNFG-CMDGGOBGSA-N
XLogP7.95
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 ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,7-dimethyl-2-[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2,2-diphenylethenyl)phenyl]-5,7-dimethyl-1,3-benzoxazole
CID 70556219
2-(4-tert-butylphenyl)-5,7-dimethyl-1,3-benzoxazole
CID 71242093
5,7-dimethyl-2-pyridin-4-yl-1,3-benzoxazole
CID 95909923
7-methyl-2-(4-phenylphenyl)-1,3-benzoxazole
CID 15259011
6-phenyl-2-[4-[(E)-2-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
CID 23146226
5,7-dimethyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole
CID 100817845
6-phenyl-2-[4-[2-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
CID 68836717
3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoic acid
CID 69082014
N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]formamide
CID 168654053
2-(3,5-dibromo-4-methylphenyl)-5,7-dimethyl-1,3-benzoxazole
CID 50880214
7-methyl-2-(4-methylphenyl)-5-pyrrol-1-yl-1,3-benzoxazole
CID 91674847
2-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]-5-methyl-1,3-benzoxazole
CID 6437308

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 5,7-dimethyl-2-[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]-1,3-benzoxazole (CID 6441624) is 5,7-dimethyl-2-[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 5,7-dimethyl-2-[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 5,7-dimethyl-2-[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]-1,3-benzoxazole is Cc1cc(C)c2oc(-c3ccc(/C=C/c4ccc(-c5ccccc5)cc4)cc3)nc2c1.
What is the InChIKey of 5,7-dimethyl-2-[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]-1,3-benzoxazole?
The InChIKey is PQKKXHAZEZTNFG-CMDGGOBGSA-N. The full InChI is InChI=1S/C29H23NO/c1-20-18-21(2)28-27(19-20)30-29(31-28)26-16-12-23(13-17-26)9-8-22-10-14-25(15-11-22)24-6-4-3-5-7-24/h3-19H,1-2H3/b9-8+.
What are the key properties of 5,7-dimethyl-2-[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]-1,3-benzoxazole?
5,7-dimethyl-2-[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]-1,3-benzoxazole has a molecular weight of 401.51 g/mol, XLogP of 7.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 6441624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).