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

C17H18ClNO3 — CID 1239045

IUPAC1-[(4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
SMILESCC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)c2c(noc2C)C[C@@]1(C)O
InChIInChI=1S/C17H18ClNO3/c1-9(20)16-15(11-4-6-12(18)7-5-11)14-10(2)22-19-13(14)8-17(16,3)21/h4-7,15-16,21H,8H2,1-3H3/t15-,16+,17-/m1/s1
InChIKeyGIWADHSGRXSAST-IXDOHACOSA-N
MW319.79 g/mol
LogP3.28
Rot. Bonds2

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

1-[(4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone (PubChem CID 1239045) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is 1-[(4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
PubChem CID1239045
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name1-[(4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
SMILESCC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)c2c(noc2C)C[C@@]1(C)O
InChIInChI=1S/C17H18ClNO3/c1-9(20)16-15(11-4-6-12(18)7-5-11)14-10(2)22-19-13(14)8-17(16,3)21/h4-7,15-16,21H,8H2,1-3H3/t15-,16+,17-/m1/s1
InChIKeyGIWADHSGRXSAST-IXDOHACOSA-N
XLogP3.28
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4R,5R,6S)-4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
CID 6921294
1-[(4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
CID 7121808
1-[(4R,5R,6S)-4-(4-bromophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
CID 11880861
1-[(4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
CID 11906645
1-[(4S,5R,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
CID 92524791
1-[4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
CID 42647419
(2R,3S,4R,5R)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 98171853
1-[(1S,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone
CID 40580829
1-[(1R,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone
CID 1239696
1-[(4R,5R,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
CID 51409975
1-[(4R,5S,6R)-4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
CID 1414792
1-[(1R,2R,6R)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone
CID 7110197

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[(4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone (CID 1239045) is 1-[(4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[(4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[(4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone is CC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)c2c(noc2C)C[C@@]1(C)O.
What is the InChIKey of 1-[(4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The InChIKey is GIWADHSGRXSAST-IXDOHACOSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-9(20)16-15(11-4-6-12(18)7-5-11)14-10(2)22-19-13(14)8-17(16,3)21/h4-7,15-16,21H,8H2,1-3H3/t15-,16+,17-/m1/s1.
What are the key properties of 1-[(4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
1-[(4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone has a molecular weight of 319.79 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 1239045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).