2,3,8,9-tetrahydroxy-5-(3-phenylpropyl)phenanthridin-6-one

C22H19NO5 — CID 54368599

IUPAC2,3,8,9-tetrahydroxy-5-(3-phenylpropyl)phenanthridin-6-one
SMILESO=c1c2cc(O)c(O)cc2c2cc(O)c(O)cc2n1CCCc1ccccc1
InChIInChI=1S/C22H19NO5/c24-18-9-14-15-10-19(25)21(27)12-17(15)23(22(28)16(14)11-20(18)26)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12,24-27H,4,7-8H2
InChIKeyUROBAEMEALSTSV-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.61
Rot. Bonds4

About 2,3,8,9-tetrahydroxy-5-(3-phenylpropyl)phenanthridin-6-one

2,3,8,9-tetrahydroxy-5-(3-phenylpropyl)phenanthridin-6-one (PubChem CID 54368599) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2,3,8,9-tetrahydroxy-5-(3-phenylpropyl)phenanthridin-6-one.

Molecular Properties

Compound Name2,3,8,9-tetrahydroxy-5-(3-phenylpropyl)phenanthridin-6-one
PubChem CID54368599
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name2,3,8,9-tetrahydroxy-5-(3-phenylpropyl)phenanthridin-6-one
SMILESO=c1c2cc(O)c(O)cc2c2cc(O)c(O)cc2n1CCCc1ccccc1
InChIInChI=1S/C22H19NO5/c24-18-9-14-15-10-19(25)21(27)12-17(15)23(22(28)16(14)11-20(18)26)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12,24-27H,4,7-8H2
InChIKeyUROBAEMEALSTSV-UHFFFAOYSA-N
XLogP3.61
TPSA102.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.61
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 2,3,8,9-tetrahydroxy-5-(3-phenylpropyl)phenanthridin-6-one?
The IUPAC name of 2,3,8,9-tetrahydroxy-5-(3-phenylpropyl)phenanthridin-6-one (CID 54368599) is 2,3,8,9-tetrahydroxy-5-(3-phenylpropyl)phenanthridin-6-one.
What is the SMILES notation for 2,3,8,9-tetrahydroxy-5-(3-phenylpropyl)phenanthridin-6-one?
The canonical SMILES for 2,3,8,9-tetrahydroxy-5-(3-phenylpropyl)phenanthridin-6-one is O=c1c2cc(O)c(O)cc2c2cc(O)c(O)cc2n1CCCc1ccccc1.
What is the InChIKey of 2,3,8,9-tetrahydroxy-5-(3-phenylpropyl)phenanthridin-6-one?
The InChIKey is UROBAEMEALSTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5/c24-18-9-14-15-10-19(25)21(27)12-17(15)23(22(28)16(14)11-20(18)26)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12,24-27H,4,7-8H2.
What are the key properties of 2,3,8,9-tetrahydroxy-5-(3-phenylpropyl)phenanthridin-6-one?
2,3,8,9-tetrahydroxy-5-(3-phenylpropyl)phenanthridin-6-one has a molecular weight of 377.40 g/mol, XLogP of 3.61, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,8,9-tetrahydroxy-5-(3-phenylpropyl)phenanthridin-6-one is sourced from PubChem (CID 54368599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).