3-(4-hydroxyphenyl)-7,8-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one

C27H21NO5 — CID 134959561

IUPAC3-(4-hydroxyphenyl)-7,8-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one
SMILESCOc1ccc(-c2cn3cc(-c4ccc(O)cc4)oc(=O)c3c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H21NO5/c1-31-21-11-5-17(6-12-21)23-15-28-16-24(18-3-9-20(29)10-4-18)33-27(30)26(28)25(23)19-7-13-22(32-2)14-8-19/h3-16,29H,1-2H3
InChIKeyMYLOSKDVUBLCDL-UHFFFAOYSA-N
MW439.47 g/mol
LogP5.62
Rot. Bonds5

About 3-(4-hydroxyphenyl)-7,8-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one

3-(4-hydroxyphenyl)-7,8-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one (PubChem CID 134959561) has the molecular formula C27H21NO5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-7,8-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-7,8-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one
PubChem CID134959561
Molecular FormulaC27H21NO5
Molecular Weight439.47 g/mol
Exact Mass439.14
IUPAC Name3-(4-hydroxyphenyl)-7,8-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one
SMILESCOc1ccc(-c2cn3cc(-c4ccc(O)cc4)oc(=O)c3c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H21NO5/c1-31-21-11-5-17(6-12-21)23-15-28-16-24(18-3-9-20(29)10-4-18)33-27(30)26(28)25(23)19-7-13-22(32-2)14-8-19/h3-16,29H,1-2H3
InChIKeyMYLOSKDVUBLCDL-UHFFFAOYSA-N
XLogP5.62
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-7,8-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one?
The IUPAC name of 3-(4-hydroxyphenyl)-7,8-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one (CID 134959561) is 3-(4-hydroxyphenyl)-7,8-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one.
What is the SMILES notation for 3-(4-hydroxyphenyl)-7,8-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one?
The canonical SMILES for 3-(4-hydroxyphenyl)-7,8-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one is COc1ccc(-c2cn3cc(-c4ccc(O)cc4)oc(=O)c3c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-7,8-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one?
The InChIKey is MYLOSKDVUBLCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO5/c1-31-21-11-5-17(6-12-21)23-15-28-16-24(18-3-9-20(29)10-4-18)33-27(30)26(28)25(23)19-7-13-22(32-2)14-8-19/h3-16,29H,1-2H3.
What are the key properties of 3-(4-hydroxyphenyl)-7,8-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one?
3-(4-hydroxyphenyl)-7,8-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one has a molecular weight of 439.47 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-7,8-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one is sourced from PubChem (CID 134959561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).