5,6-dimethyl-3-(4-phenylmethoxyphenyl)-1,2-benzoxazole-4,7-diol

C22H19NO4 — CID 136673193

IUPAC5,6-dimethyl-3-(4-phenylmethoxyphenyl)-1,2-benzoxazole-4,7-diol
SMILESCc1c(C)c(O)c2c(-c3ccc(OCc4ccccc4)cc3)noc2c1O
InChIInChI=1S/C22H19NO4/c1-13-14(2)21(25)22-18(20(13)24)19(23-27-22)16-8-10-17(11-9-16)26-12-15-6-4-3-5-7-15/h3-11,24-25H,12H2,1-2H3
InChIKeyOJICNDHCZOMTCL-UHFFFAOYSA-N
MW361.40 g/mol
LogP5.10
Rot. Bonds4

About 5,6-dimethyl-3-(4-phenylmethoxyphenyl)-1,2-benzoxazole-4,7-diol

5,6-dimethyl-3-(4-phenylmethoxyphenyl)-1,2-benzoxazole-4,7-diol (PubChem CID 136673193) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 5,6-dimethyl-3-(4-phenylmethoxyphenyl)-1,2-benzoxazole-4,7-diol.

Molecular Properties

Compound Name5,6-dimethyl-3-(4-phenylmethoxyphenyl)-1,2-benzoxazole-4,7-diol
PubChem CID136673193
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name5,6-dimethyl-3-(4-phenylmethoxyphenyl)-1,2-benzoxazole-4,7-diol
SMILESCc1c(C)c(O)c2c(-c3ccc(OCc4ccccc4)cc3)noc2c1O
InChIInChI=1S/C22H19NO4/c1-13-14(2)21(25)22-18(20(13)24)19(23-27-22)16-8-10-17(11-9-16)26-12-15-6-4-3-5-7-15/h3-11,24-25H,12H2,1-2H3
InChIKeyOJICNDHCZOMTCL-UHFFFAOYSA-N
XLogP5.10
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.40
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

methyl-tris(4-phenylmethoxyphenyl)silane
CID 90283739
3-methyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate
CID 4134698
fluoromethane;1-methyl-4-phenylmethoxybenzene
CID 91304163
1-[1-[4-phenyl-3-(4-phenylmethoxyphenyl)-1,2-oxazol-5-yl]cyclopropyl]ethanol
CID 59857599
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 23008072
[5-(4-phenylmethoxyphenyl)-1,2-oxazol-3-yl]methanethiol
CID 165479755
1-[3-(bromomethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazol-4-yl]ethanone
CID 67079311
2-methyl-4-(4-phenylmethoxyphenyl)-1,3-thiazole
CID 132533720
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-phenylmethoxyphenoxy)acetate
CID 29364003
3-(4-phenylmethoxyphenyl)-5-pyridin-2-yl-1,2,4-oxadiazole
CID 6464068
2-methyl-5-phenylmethoxypyrimidine
CID 59993103

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(4-phenylmethoxyphenyl)-1,2-benzoxazole-4,7-diol?
The IUPAC name of 5,6-dimethyl-3-(4-phenylmethoxyphenyl)-1,2-benzoxazole-4,7-diol (CID 136673193) is 5,6-dimethyl-3-(4-phenylmethoxyphenyl)-1,2-benzoxazole-4,7-diol.
What is the SMILES notation for 5,6-dimethyl-3-(4-phenylmethoxyphenyl)-1,2-benzoxazole-4,7-diol?
The canonical SMILES for 5,6-dimethyl-3-(4-phenylmethoxyphenyl)-1,2-benzoxazole-4,7-diol is Cc1c(C)c(O)c2c(-c3ccc(OCc4ccccc4)cc3)noc2c1O.
What is the InChIKey of 5,6-dimethyl-3-(4-phenylmethoxyphenyl)-1,2-benzoxazole-4,7-diol?
The InChIKey is OJICNDHCZOMTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c1-13-14(2)21(25)22-18(20(13)24)19(23-27-22)16-8-10-17(11-9-16)26-12-15-6-4-3-5-7-15/h3-11,24-25H,12H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-(4-phenylmethoxyphenyl)-1,2-benzoxazole-4,7-diol?
5,6-dimethyl-3-(4-phenylmethoxyphenyl)-1,2-benzoxazole-4,7-diol has a molecular weight of 361.40 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(4-phenylmethoxyphenyl)-1,2-benzoxazole-4,7-diol is sourced from PubChem (CID 136673193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).