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

C20H25NO3 — CID 3472037

IUPAC1-[6-hydroxy-3,6-dimethyl-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
SMILESCC(=O)C1C(c2ccc(C(C)C)cc2)c2c(noc2C)CC1(C)O
InChIInChI=1S/C20H25NO3/c1-11(2)14-6-8-15(9-7-14)18-17-13(4)24-21-16(17)10-20(5,23)19(18)12(3)22/h6-9,11,18-19,23H,10H2,1-5H3
InChIKeyIWFJLBGELGSTJA-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.75
Rot. Bonds3

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

1-[6-hydroxy-3,6-dimethyl-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone (PubChem CID 3472037) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 1-[6-hydroxy-3,6-dimethyl-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-hydroxy-3,6-dimethyl-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
PubChem CID3472037
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name1-[6-hydroxy-3,6-dimethyl-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
SMILESCC(=O)C1C(c2ccc(C(C)C)cc2)c2c(noc2C)CC1(C)O
InChIInChI=1S/C20H25NO3/c1-11(2)14-6-8-15(9-7-14)18-17-13(4)24-21-16(17)10-20(5,23)19(18)12(3)22/h6-9,11,18-19,23H,10H2,1-5H3
InChIKeyIWFJLBGELGSTJA-UHFFFAOYSA-N
XLogP3.75
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-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-[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-propan-2-ylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[6-hydroxy-3,6-dimethyl-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone (CID 3472037) is 1-[6-hydroxy-3,6-dimethyl-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[6-hydroxy-3,6-dimethyl-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[6-hydroxy-3,6-dimethyl-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone is CC(=O)C1C(c2ccc(C(C)C)cc2)c2c(noc2C)CC1(C)O.
What is the InChIKey of 1-[6-hydroxy-3,6-dimethyl-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The InChIKey is IWFJLBGELGSTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-11(2)14-6-8-15(9-7-14)18-17-13(4)24-21-16(17)10-20(5,23)19(18)12(3)22/h6-9,11,18-19,23H,10H2,1-5H3.
What are the key properties of 1-[6-hydroxy-3,6-dimethyl-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
1-[6-hydroxy-3,6-dimethyl-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone has a molecular weight of 327.42 g/mol, XLogP of 3.75, 3 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-propan-2-ylphenyl)-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 3472037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).