2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(4-methylphenyl)-1,3-oxazole

C16H15NO — CID 143438249

IUPAC2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(4-methylphenyl)-1,3-oxazole
SMILESC=C/C=C(\C=C)c1nc(-c2ccc(C)cc2)co1
InChIInChI=1S/C16H15NO/c1-4-6-13(5-2)16-17-15(11-18-16)14-9-7-12(3)8-10-14/h4-11H,1-2H2,3H3/b13-6+
InChIKeyMCYRVAOUTHEWFM-AWNIVKPZSA-N
MW237.30 g/mol
LogP4.41
Rot. Bonds4

About 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(4-methylphenyl)-1,3-oxazole

2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(4-methylphenyl)-1,3-oxazole (PubChem CID 143438249) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(4-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(4-methylphenyl)-1,3-oxazole
PubChem CID143438249
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(4-methylphenyl)-1,3-oxazole
SMILESC=C/C=C(\C=C)c1nc(-c2ccc(C)cc2)co1
InChIInChI=1S/C16H15NO/c1-4-6-13(5-2)16-17-15(11-18-16)14-9-7-12(3)8-10-14/h4-11H,1-2H2,3H3/b13-6+
InChIKeyMCYRVAOUTHEWFM-AWNIVKPZSA-N
XLogP4.41
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(3E)-hexa-1,3,5-trien-3-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 143438205
2-chloro-4-(4-methylphenyl)-1,3-oxazole
CID 21408388
4-phenyl-2-prop-1-en-2-yl-1,3-oxazole
CID 115016884
2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine
CID 144834616
2,4-bis[(3E)-penta-1,3-dien-3-yl]-1,3-oxazole
CID 170267517
ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridine
CID 142353727
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
2-chloro-6-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-methylphenyl)pyridine-3-carbonitrile
CID 145483206
(2E)-N-methyl-2-(5-methyl-1,3-benzoxazol-2-yl)penta-2,4-dien-1-imine
CID 145026026
1-[4-(4-methylphenyl)-1,3-oxazol-2-yl]ethanamine
CID 115022579
2-(4-fluorophenyl)-4-(4-methylphenyl)-1,3-oxazole
CID 102468704
2-[4-(4-methylphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid
CID 21408287

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(4-methylphenyl)-1,3-oxazole?
The IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(4-methylphenyl)-1,3-oxazole (CID 143438249) is 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(4-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(4-methylphenyl)-1,3-oxazole?
The canonical SMILES for 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(4-methylphenyl)-1,3-oxazole is C=C/C=C(\C=C)c1nc(-c2ccc(C)cc2)co1.
What is the InChIKey of 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(4-methylphenyl)-1,3-oxazole?
The InChIKey is MCYRVAOUTHEWFM-AWNIVKPZSA-N. The full InChI is InChI=1S/C16H15NO/c1-4-6-13(5-2)16-17-15(11-18-16)14-9-7-12(3)8-10-14/h4-11H,1-2H2,3H3/b13-6+.
What are the key properties of 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(4-methylphenyl)-1,3-oxazole?
2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(4-methylphenyl)-1,3-oxazole has a molecular weight of 237.30 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-(4-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 143438249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).