3-methyl-4-[(E)-4-phenylpent-1-enyl]-5-(4-phenylphenyl)-1,2-oxazole

C27H25NO — CID 141296022

IUPAC3-methyl-4-[(E)-4-phenylpent-1-enyl]-5-(4-phenylphenyl)-1,2-oxazole
SMILESCc1noc(-c2ccc(-c3ccccc3)cc2)c1/C=C/CC(C)c1ccccc1
InChIInChI=1S/C27H25NO/c1-20(22-11-5-3-6-12-22)10-9-15-26-21(2)28-29-27(26)25-18-16-24(17-19-25)23-13-7-4-8-14-23/h3-9,11-20H,10H2,1-2H3/b15-9+
InChIKeyMQPVCGAWAIUPHB-OQLLNIDSSA-N
MW379.50 g/mol
LogP7.52
Rot. Bonds6

About 3-methyl-4-[(E)-4-phenylpent-1-enyl]-5-(4-phenylphenyl)-1,2-oxazole

3-methyl-4-[(E)-4-phenylpent-1-enyl]-5-(4-phenylphenyl)-1,2-oxazole (PubChem CID 141296022) has the molecular formula C27H25NO and a molecular weight of 379.50 g/mol. Its IUPAC name is 3-methyl-4-[(E)-4-phenylpent-1-enyl]-5-(4-phenylphenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-4-[(E)-4-phenylpent-1-enyl]-5-(4-phenylphenyl)-1,2-oxazole
PubChem CID141296022
Molecular FormulaC27H25NO
Molecular Weight379.50 g/mol
Exact Mass379.19
IUPAC Name3-methyl-4-[(E)-4-phenylpent-1-enyl]-5-(4-phenylphenyl)-1,2-oxazole
SMILESCc1noc(-c2ccc(-c3ccccc3)cc2)c1/C=C/CC(C)c1ccccc1
InChIInChI=1S/C27H25NO/c1-20(22-11-5-3-6-12-22)10-9-15-26-21(2)28-29-27(26)25-18-16-24(17-19-25)23-13-7-4-8-14-23/h3-9,11-20H,10H2,1-2H3/b15-9+
InChIKeyMQPVCGAWAIUPHB-OQLLNIDSSA-N
XLogP7.52
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(E)-4-phenylpent-1-enyl]-5-(4-phenylphenyl)-1,2-oxazole?
The IUPAC name of 3-methyl-4-[(E)-4-phenylpent-1-enyl]-5-(4-phenylphenyl)-1,2-oxazole (CID 141296022) is 3-methyl-4-[(E)-4-phenylpent-1-enyl]-5-(4-phenylphenyl)-1,2-oxazole.
What is the SMILES notation for 3-methyl-4-[(E)-4-phenylpent-1-enyl]-5-(4-phenylphenyl)-1,2-oxazole?
The canonical SMILES for 3-methyl-4-[(E)-4-phenylpent-1-enyl]-5-(4-phenylphenyl)-1,2-oxazole is Cc1noc(-c2ccc(-c3ccccc3)cc2)c1/C=C/CC(C)c1ccccc1.
What is the InChIKey of 3-methyl-4-[(E)-4-phenylpent-1-enyl]-5-(4-phenylphenyl)-1,2-oxazole?
The InChIKey is MQPVCGAWAIUPHB-OQLLNIDSSA-N. The full InChI is InChI=1S/C27H25NO/c1-20(22-11-5-3-6-12-22)10-9-15-26-21(2)28-29-27(26)25-18-16-24(17-19-25)23-13-7-4-8-14-23/h3-9,11-20H,10H2,1-2H3/b15-9+.
What are the key properties of 3-methyl-4-[(E)-4-phenylpent-1-enyl]-5-(4-phenylphenyl)-1,2-oxazole?
3-methyl-4-[(E)-4-phenylpent-1-enyl]-5-(4-phenylphenyl)-1,2-oxazole has a molecular weight of 379.50 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(E)-4-phenylpent-1-enyl]-5-(4-phenylphenyl)-1,2-oxazole is sourced from PubChem (CID 141296022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).