2-(2-methoxy-6-propan-2-yloxyphenyl)-5,5-dimethyl-3-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine

C28H33NO4 — CID 141279252

IUPAC2-(2-methoxy-6-propan-2-yloxyphenyl)-5,5-dimethyl-3-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine
SMILESCOc1cccc(OC(C)C)c1C1OC(C)(C)CN1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H33NO4/c1-20(2)31-25-13-9-12-24(30-5)26(25)27-29(19-28(3,4)33-27)18-21-14-16-23(17-15-21)32-22-10-7-6-8-11-22/h6-17,20,27H,18-19H2,1-5H3
InChIKeyBYRBMSOBTFXINY-UHFFFAOYSA-N
MW447.58 g/mol
LogP6.58
Rot. Bonds8

About 2-(2-methoxy-6-propan-2-yloxyphenyl)-5,5-dimethyl-3-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine

2-(2-methoxy-6-propan-2-yloxyphenyl)-5,5-dimethyl-3-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine (PubChem CID 141279252) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-(2-methoxy-6-propan-2-yloxyphenyl)-5,5-dimethyl-3-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine.

Molecular Properties

Compound Name2-(2-methoxy-6-propan-2-yloxyphenyl)-5,5-dimethyl-3-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine
PubChem CID141279252
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Name2-(2-methoxy-6-propan-2-yloxyphenyl)-5,5-dimethyl-3-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine
SMILESCOc1cccc(OC(C)C)c1C1OC(C)(C)CN1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H33NO4/c1-20(2)31-25-13-9-12-24(30-5)26(25)27-29(19-28(3,4)33-27)18-21-14-16-23(17-15-21)32-22-10-7-6-8-11-22/h6-17,20,27H,18-19H2,1-5H3
InChIKeyBYRBMSOBTFXINY-UHFFFAOYSA-N
XLogP6.58
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-6-propan-2-yloxyphenyl)-5,5-dimethyl-3-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine?
The IUPAC name of 2-(2-methoxy-6-propan-2-yloxyphenyl)-5,5-dimethyl-3-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine (CID 141279252) is 2-(2-methoxy-6-propan-2-yloxyphenyl)-5,5-dimethyl-3-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine.
What is the SMILES notation for 2-(2-methoxy-6-propan-2-yloxyphenyl)-5,5-dimethyl-3-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine?
The canonical SMILES for 2-(2-methoxy-6-propan-2-yloxyphenyl)-5,5-dimethyl-3-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine is COc1cccc(OC(C)C)c1C1OC(C)(C)CN1Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-(2-methoxy-6-propan-2-yloxyphenyl)-5,5-dimethyl-3-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine?
The InChIKey is BYRBMSOBTFXINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4/c1-20(2)31-25-13-9-12-24(30-5)26(25)27-29(19-28(3,4)33-27)18-21-14-16-23(17-15-21)32-22-10-7-6-8-11-22/h6-17,20,27H,18-19H2,1-5H3.
What are the key properties of 2-(2-methoxy-6-propan-2-yloxyphenyl)-5,5-dimethyl-3-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine?
2-(2-methoxy-6-propan-2-yloxyphenyl)-5,5-dimethyl-3-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine has a molecular weight of 447.58 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-6-propan-2-yloxyphenyl)-5,5-dimethyl-3-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine is sourced from PubChem (CID 141279252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).