1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone

C18H21NO3 — CID 3732039

IUPAC1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
SMILESCC(=O)C1C(c2ccc(C)cc2)c2c(noc2C)CC1(C)O
InChIInChI=1S/C18H21NO3/c1-10-5-7-13(8-6-10)16-15-12(3)22-19-14(15)9-18(4,21)17(16)11(2)20/h5-8,16-17,21H,9H2,1-4H3
InChIKeyVOEPNEXOAAXCCH-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.94
Rot. Bonds2

About 1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone

1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone (PubChem CID 3732039) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
PubChem CID3732039
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
SMILESCC(=O)C1C(c2ccc(C)cc2)c2c(noc2C)CC1(C)O
InChIInChI=1S/C18H21NO3/c1-10-5-7-13(8-6-10)16-15-12(3)22-19-14(15)9-18(4,21)17(16)11(2)20/h5-8,16-17,21H,9H2,1-4H3
InChIKeyVOEPNEXOAAXCCH-UHFFFAOYSA-N
XLogP2.94
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone with MolForge

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Related Compounds

1-(6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl)ethanone
CID 3727325
1-[4-(4-Chloro-phenyl)-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-benzo[c]isoxazol-5-yl]-ethanone
CID 3336273
1-[4-(4-Fluoro-phenyl)-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-benzo[c]isoxazol-5-yl]-ethanone
CID 3734537
1-[6-Hydroxy-4-(4-methoxy-phenyl)-3,6-dimethyl-4,5,6,7-tetrahydro-benzo[c]isoxazol-5-yl]-ethanone
CID 4315384
1-[6-Hydroxy-3,6-dimethyl-4-(4-nitro-phenyl)-4,5,6,7-tetrahydro-benzo[c]isoxazol-5-yl]-ethanone
CID 4859612
1-[4-(4-Bromophenyl)-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl]ethanone
CID 3511228
1-[4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
CID 42647419
3,6-Dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-6-ol
CID 91735961
1-{6-Hydroxy-3,6-dimethyl-4-[4-(propan-2-yl)phenyl]-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl}ethanone
CID 3472037
1-[4-(2-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
CID 5346849
3-(2,4-Difluorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-5-carboxylic acid
CID 149038090
1-[6-Hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl]ethanone
CID 4026558

Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone (CID 3732039) is 1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone is CC(=O)C1C(c2ccc(C)cc2)c2c(noc2C)CC1(C)O.
What is the InChIKey of 1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The InChIKey is VOEPNEXOAAXCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-10-5-7-13(8-6-10)16-15-12(3)22-19-14(15)9-18(4,21)17(16)11(2)20/h5-8,16-17,21H,9H2,1-4H3.
What are the key properties of 1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone has a molecular weight of 299.37 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 3732039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).