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

C18H21NO4 — CID 4315384

IUPAC1-[6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
SMILESCOc1ccc(C2c3c(noc3C)CC(C)(O)C2C(C)=O)cc1
InChIInChI=1S/C18H21NO4/c1-10(20)17-16(12-5-7-13(22-4)8-6-12)15-11(2)23-19-14(15)9-18(17,3)21/h5-8,16-17,21H,9H2,1-4H3
InChIKeyGLADHIRRYCIFRN-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.64
Rot. Bonds3

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

1-[6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone (PubChem CID 4315384) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
PubChem CID4315384
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name1-[6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
SMILESCOc1ccc(C2c3c(noc3C)CC(C)(O)C2C(C)=O)cc1
InChIInChI=1S/C18H21NO4/c1-10(20)17-16(12-5-7-13(22-4)8-6-12)15-11(2)23-19-14(15)9-18(17,3)21/h5-8,16-17,21H,9H2,1-4H3
InChIKeyGLADHIRRYCIFRN-UHFFFAOYSA-N
XLogP2.64
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-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
3-[(4-Methoxyphenyl)methyl]-6,6-dimethyl-5,7-dihydro-2,1-benzoxazol-4-one
CID 145963932
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-(Furan-2-yl)-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl]ethanone
CID 540501
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

Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone (CID 4315384) is 1-[6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone is COc1ccc(C2c3c(noc3C)CC(C)(O)C2C(C)=O)cc1.
What is the InChIKey of 1-[6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The InChIKey is GLADHIRRYCIFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-10(20)17-16(12-5-7-13(22-4)8-6-12)15-11(2)23-19-14(15)9-18(17,3)21/h5-8,16-17,21H,9H2,1-4H3.
What are the key properties of 1-[6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
1-[6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone has a molecular weight of 315.37 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 4315384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).