5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one

C20H15NO5 — CID 5328656

IUPAC5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one
SMILESO=c1c2c(O)c(O)ccc2c2cc(O)c(O)cc2n1Cc1ccccc1
InChIInChI=1S/C20H15NO5/c22-15-7-6-12-13-8-16(23)17(24)9-14(13)21(20(26)18(12)19(15)25)10-11-4-2-1-3-5-11/h1-9,22-25H,10H2
InChIKeyXNUDZGSOZAWWNT-UHFFFAOYSA-N
MW349.34 g/mol
LogP3.03
Rot. Bonds2

About 5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one

5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one (PubChem CID 5328656) has the molecular formula C20H15NO5 and a molecular weight of 349.34 g/mol. Its IUPAC name is 5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one.

Molecular Properties

Compound Name5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one
PubChem CID5328656
Molecular FormulaC20H15NO5
Molecular Weight349.34 g/mol
Exact Mass349.10
IUPAC Name5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one
SMILESO=c1c2c(O)c(O)ccc2c2cc(O)c(O)cc2n1Cc1ccccc1
InChIInChI=1S/C20H15NO5/c22-15-7-6-12-13-8-16(23)17(24)9-14(13)21(20(26)18(12)19(15)25)10-11-4-2-1-3-5-11/h1-9,22-25H,10H2
InChIKeyXNUDZGSOZAWWNT-UHFFFAOYSA-N
XLogP3.03
TPSA102.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one?
The IUPAC name of 5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one (CID 5328656) is 5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one.
What is the SMILES notation for 5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one?
The canonical SMILES for 5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one is O=c1c2c(O)c(O)ccc2c2cc(O)c(O)cc2n1Cc1ccccc1.
What is the InChIKey of 5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one?
The InChIKey is XNUDZGSOZAWWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO5/c22-15-7-6-12-13-8-16(23)17(24)9-14(13)21(20(26)18(12)19(15)25)10-11-4-2-1-3-5-11/h1-9,22-25H,10H2.
What are the key properties of 5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one?
5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one has a molecular weight of 349.34 g/mol, XLogP of 3.03, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one is sourced from PubChem (CID 5328656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).