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

C17H19NO3 — CID 3727325

IUPAC1-(6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl)ethanone
SMILESCC(=O)C1C(c2ccccc2)c2c(noc2C)CC1(C)O
InChIInChI=1S/C17H19NO3/c1-10(19)16-15(12-7-5-4-6-8-12)14-11(2)21-18-13(14)9-17(16,3)20/h4-8,15-16,20H,9H2,1-3H3
InChIKeyPNBALNBXZGZUSR-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.63
Rot. Bonds2

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

1-(6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl)ethanone (PubChem CID 3727325) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-(6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl)ethanone
PubChem CID3727325
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name1-(6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl)ethanone
SMILESCC(=O)C1C(c2ccccc2)c2c(noc2C)CC1(C)O
InChIInChI=1S/C17H19NO3/c1-10(19)16-15(12-7-5-4-6-8-12)14-11(2)21-18-13(14)9-17(16,3)20/h4-8,15-16,20H,9H2,1-3H3
InChIKeyPNBALNBXZGZUSR-UHFFFAOYSA-N
XLogP2.63
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
3-benzyl-6-methyl-6,7-dihydro-5H-2,1-benzoxazol-4-one
CID 145971878
1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
CID 3732039
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

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl)ethanone?
The IUPAC name of 1-(6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl)ethanone (CID 3727325) is 1-(6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl)ethanone.
What is the SMILES notation for 1-(6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl)ethanone?
The canonical SMILES for 1-(6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl)ethanone is CC(=O)C1C(c2ccccc2)c2c(noc2C)CC1(C)O.
What is the InChIKey of 1-(6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl)ethanone?
The InChIKey is PNBALNBXZGZUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-10(19)16-15(12-7-5-4-6-8-12)14-11(2)21-18-13(14)9-17(16,3)20/h4-8,15-16,20H,9H2,1-3H3.
What are the key properties of 1-(6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl)ethanone?
1-(6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl)ethanone has a molecular weight of 285.34 g/mol, XLogP of 2.63, 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-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl)ethanone is sourced from PubChem (CID 3727325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).