2-[4-(3,4-dimethoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol

C22H23NO5 — CID 135656460

IUPAC2-[4-(3,4-dimethoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol
SMILESC=C(C)COc1ccc(-c2onc(C)c2-c2ccc(OC)c(OC)c2)c(O)c1
InChIInChI=1S/C22H23NO5/c1-13(2)12-27-16-7-8-17(18(24)11-16)22-21(14(3)23-28-22)15-6-9-19(25-4)20(10-15)26-5/h6-11,24H,1,12H2,2-5H3
InChIKeyRKHJHOWUUPRDTL-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.99
Rot. Bonds7

About 2-[4-(3,4-dimethoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol

2-[4-(3,4-dimethoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol (PubChem CID 135656460) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol
PubChem CID135656460
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol
SMILESC=C(C)COc1ccc(-c2onc(C)c2-c2ccc(OC)c(OC)c2)c(O)c1
InChIInChI=1S/C22H23NO5/c1-13(2)12-27-16-7-8-17(18(24)11-16)22-21(14(3)23-28-22)15-6-9-19(25-4)20(10-15)26-5/h6-11,24H,1,12H2,2-5H3
InChIKeyRKHJHOWUUPRDTL-UHFFFAOYSA-N
XLogP4.99
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol (CID 135656460) is 2-[4-(3,4-dimethoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol is C=C(C)COc1ccc(-c2onc(C)c2-c2ccc(OC)c(OC)c2)c(O)c1.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol?
The InChIKey is RKHJHOWUUPRDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-13(2)12-27-16-7-8-17(18(24)11-16)22-21(14(3)23-28-22)15-6-9-19(25-4)20(10-15)26-5/h6-11,24H,1,12H2,2-5H3.
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol?
2-[4-(3,4-dimethoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol has a molecular weight of 381.43 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol is sourced from PubChem (CID 135656460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).