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

C25H16INO5 — CID 10030133

IUPAC7-(4-hydroxy-3-iodophenyl)-3,8-bis(4-hydroxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one
SMILESO=c1oc(-c2ccc(O)cc2)cn2cc(-c3ccc(O)c(I)c3)c(-c3ccc(O)cc3)c12
InChIInChI=1S/C25H16INO5/c26-20-11-16(5-10-21(20)30)19-12-27-13-22(14-1-6-17(28)7-2-14)32-25(31)24(27)23(19)15-3-8-18(29)9-4-15/h1-13,28-30H
InChIKeyVCJNERXEMOVASY-UHFFFAOYSA-N
MW537.31 g/mol
LogP5.61
Rot. Bonds3

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

7-(4-hydroxy-3-iodophenyl)-3,8-bis(4-hydroxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one (PubChem CID 10030133) has the molecular formula C25H16INO5 and a molecular weight of 537.31 g/mol. Its IUPAC name is 7-(4-hydroxy-3-iodophenyl)-3,8-bis(4-hydroxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one.

Molecular Properties

Compound Name7-(4-hydroxy-3-iodophenyl)-3,8-bis(4-hydroxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one
PubChem CID10030133
Molecular FormulaC25H16INO5
Molecular Weight537.31 g/mol
Exact Mass537.01
IUPAC Name7-(4-hydroxy-3-iodophenyl)-3,8-bis(4-hydroxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one
SMILESO=c1oc(-c2ccc(O)cc2)cn2cc(-c3ccc(O)c(I)c3)c(-c3ccc(O)cc3)c12
InChIInChI=1S/C25H16INO5/c26-20-11-16(5-10-21(20)30)19-12-27-13-22(14-1-6-17(28)7-2-14)32-25(31)24(27)23(19)15-3-8-18(29)9-4-15/h1-13,28-30H
InChIKeyVCJNERXEMOVASY-UHFFFAOYSA-N
XLogP5.61
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.31
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-hydroxy-3-iodophenyl)-3,8-bis(4-hydroxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one?
The IUPAC name of 7-(4-hydroxy-3-iodophenyl)-3,8-bis(4-hydroxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one (CID 10030133) is 7-(4-hydroxy-3-iodophenyl)-3,8-bis(4-hydroxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one.
What is the SMILES notation for 7-(4-hydroxy-3-iodophenyl)-3,8-bis(4-hydroxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one?
The canonical SMILES for 7-(4-hydroxy-3-iodophenyl)-3,8-bis(4-hydroxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one is O=c1oc(-c2ccc(O)cc2)cn2cc(-c3ccc(O)c(I)c3)c(-c3ccc(O)cc3)c12.
What is the InChIKey of 7-(4-hydroxy-3-iodophenyl)-3,8-bis(4-hydroxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one?
The InChIKey is VCJNERXEMOVASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16INO5/c26-20-11-16(5-10-21(20)30)19-12-27-13-22(14-1-6-17(28)7-2-14)32-25(31)24(27)23(19)15-3-8-18(29)9-4-15/h1-13,28-30H.
What are the key properties of 7-(4-hydroxy-3-iodophenyl)-3,8-bis(4-hydroxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one?
7-(4-hydroxy-3-iodophenyl)-3,8-bis(4-hydroxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one has a molecular weight of 537.31 g/mol, XLogP of 5.61, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hydroxy-3-iodophenyl)-3,8-bis(4-hydroxyphenyl)pyrrolo[2,1-c][1,4]oxazin-1-one is sourced from PubChem (CID 10030133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).