(3aR,6R)-3-(4-methoxyphenyl)-6-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3a-methyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one

C26H28N2O5 — CID 133269124

IUPAC(3aR,6R)-3-(4-methoxyphenyl)-6-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3a-methyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one
SMILESCOc1ccc(C2=NOC(C)([C@H]3CC(=O)[C@]4(C)C(c5ccc(OC)cc5)=NOC4C3)C2)cc1
InChIInChI=1S/C26H28N2O5/c1-25(15-21(27-33-25)16-5-9-19(30-3)10-6-16)18-13-22(29)26(2)23(14-18)32-28-24(26)17-7-11-20(31-4)12-8-17/h5-12,18,23H,13-15H2,1-4H3/t18-,23?,25?,26-/m0/s1
InChIKeyLIADFWPROBIAMI-UIDIENMYSA-N
MW448.52 g/mol
LogP4.38
Rot. Bonds5

About (3aR,6R)-3-(4-methoxyphenyl)-6-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3a-methyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one

(3aR,6R)-3-(4-methoxyphenyl)-6-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3a-methyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one (PubChem CID 133269124) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is (3aR,6R)-3-(4-methoxyphenyl)-6-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3a-methyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name(3aR,6R)-3-(4-methoxyphenyl)-6-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3a-methyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one
PubChem CID133269124
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name(3aR,6R)-3-(4-methoxyphenyl)-6-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3a-methyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one
SMILESCOc1ccc(C2=NOC(C)([C@H]3CC(=O)[C@]4(C)C(c5ccc(OC)cc5)=NOC4C3)C2)cc1
InChIInChI=1S/C26H28N2O5/c1-25(15-21(27-33-25)16-5-9-19(30-3)10-6-16)18-13-22(29)26(2)23(14-18)32-28-24(26)17-7-11-20(31-4)12-8-17/h5-12,18,23H,13-15H2,1-4H3/t18-,23?,25?,26-/m0/s1
InChIKeyLIADFWPROBIAMI-UIDIENMYSA-N
XLogP4.38
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R)-3-(4-methoxyphenyl)-6-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3a-methyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one?
The IUPAC name of (3aR,6R)-3-(4-methoxyphenyl)-6-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3a-methyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one (CID 133269124) is (3aR,6R)-3-(4-methoxyphenyl)-6-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3a-methyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one.
What is the SMILES notation for (3aR,6R)-3-(4-methoxyphenyl)-6-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3a-methyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one?
The canonical SMILES for (3aR,6R)-3-(4-methoxyphenyl)-6-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3a-methyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one is COc1ccc(C2=NOC(C)([C@H]3CC(=O)[C@]4(C)C(c5ccc(OC)cc5)=NOC4C3)C2)cc1.
What is the InChIKey of (3aR,6R)-3-(4-methoxyphenyl)-6-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3a-methyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one?
The InChIKey is LIADFWPROBIAMI-UIDIENMYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-25(15-21(27-33-25)16-5-9-19(30-3)10-6-16)18-13-22(29)26(2)23(14-18)32-28-24(26)17-7-11-20(31-4)12-8-17/h5-12,18,23H,13-15H2,1-4H3/t18-,23?,25?,26-/m0/s1.
What are the key properties of (3aR,6R)-3-(4-methoxyphenyl)-6-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3a-methyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one?
(3aR,6R)-3-(4-methoxyphenyl)-6-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3a-methyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one has a molecular weight of 448.52 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R)-3-(4-methoxyphenyl)-6-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3a-methyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one is sourced from PubChem (CID 133269124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).