4,4-dimethyl-2-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-5H-1,3-oxazole

C16H21NO — CID 10999239

IUPAC4,4-dimethyl-2-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-5H-1,3-oxazole
SMILESCC1(C)COC(C(C)(C)/C=C/c2ccccc2)=N1
InChIInChI=1S/C16H21NO/c1-15(2,14-17-16(3,4)12-18-14)11-10-13-8-6-5-7-9-13/h5-11H,12H2,1-4H3/b11-10+
InChIKeyVMLMASLULGVJNB-ZHACJKMWSA-N
MW243.35 g/mol
LogP3.93
Rot. Bonds3

About 4,4-dimethyl-2-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-5H-1,3-oxazole

4,4-dimethyl-2-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-5H-1,3-oxazole (PubChem CID 10999239) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-5H-1,3-oxazole
PubChem CID10999239
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name4,4-dimethyl-2-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-5H-1,3-oxazole
SMILESCC1(C)COC(C(C)(C)/C=C/c2ccccc2)=N1
InChIInChI=1S/C16H21NO/c1-15(2,14-17-16(3,4)12-18-14)11-10-13-8-6-5-7-9-13/h5-11H,12H2,1-4H3/b11-10+
InChIKeyVMLMASLULGVJNB-ZHACJKMWSA-N
XLogP3.93
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-Dimethyl-2-phenylmethyl-2-oxazoline
CID 98710
Oxazole, 4,5-dihydro-4,4-dimethyl-2-(2-phenylethenyl)-
CID 6311587
4,4-dimethyl-2-(1-methyl-4H-naphthalen-1-yl)-5H-oxazole
CID 455267
4,4-Dimethyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 293675
(5Z)-2-tert-butyl-5-(1-phenylpropylidene)-4H-1,3-oxazole
CID 134862158
4,4-Dimethyl-2-(2-phenylethenyl)-2-oxazoline
CID 121136
4,4-dimethyl-2-(2-phenylpropan-2-yl)-5H-1,3-oxazole
CID 86092669
2-Prop-1-en-2-yl-4,5-dihydro-1,3-oxazole;styrene
CID 66616964
(4S)-4-tert-butyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 12025113
4,4-dimethyl-2-(1-phenylcyclopentyl)-5H-1,3-oxazole
CID 11543264
4,4-dimethyl-2-[1-(2-methylphenyl)cyclopentyl]-5H-1,3-oxazole
CID 11586942
N-[(2S)-1-methoxypropan-2-yl]-2-phenylbut-1-en-1-imine
CID 15577290

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-5H-1,3-oxazole (CID 10999239) is 4,4-dimethyl-2-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-5H-1,3-oxazole is CC1(C)COC(C(C)(C)/C=C/c2ccccc2)=N1.
What is the InChIKey of 4,4-dimethyl-2-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-5H-1,3-oxazole?
The InChIKey is VMLMASLULGVJNB-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H21NO/c1-15(2,14-17-16(3,4)12-18-14)11-10-13-8-6-5-7-9-13/h5-11H,12H2,1-4H3/b11-10+.
What are the key properties of 4,4-dimethyl-2-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-5H-1,3-oxazole?
4,4-dimethyl-2-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-5H-1,3-oxazole has a molecular weight of 243.35 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-5H-1,3-oxazole is sourced from PubChem (CID 10999239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).