2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one

C27H21NO5 — CID 102238774

IUPAC2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one
SMILESCOc1ccc(-c2c3c(=O)c(OC)ccc-3c3ccc4cc5c(cc4c3n2C)OCO5)cc1
InChIInChI=1S/C27H21NO5/c1-28-25(15-4-7-17(30-2)8-5-15)24-18(10-11-21(31-3)27(24)29)19-9-6-16-12-22-23(33-14-32-22)13-20(16)26(19)28/h4-13H,14H2,1-3H3
InChIKeyGVMUMUFKBRIFFY-UHFFFAOYSA-N
MW439.47 g/mol
LogP5.21
Rot. Bonds3

About 2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one

2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one (PubChem CID 102238774) has the molecular formula C27H21NO5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one.

Molecular Properties

Compound Name2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one
PubChem CID102238774
Molecular FormulaC27H21NO5
Molecular Weight439.47 g/mol
Exact Mass439.14
IUPAC Name2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one
SMILESCOc1ccc(-c2c3c(=O)c(OC)ccc-3c3ccc4cc5c(cc4c3n2C)OCO5)cc1
InChIInChI=1S/C27H21NO5/c1-28-25(15-4-7-17(30-2)8-5-15)24-18(10-11-21(31-3)27(24)29)19-9-6-16-12-22-23(33-14-32-22)13-20(16)26(19)28/h4-13H,14H2,1-3H3
InChIKeyGVMUMUFKBRIFFY-UHFFFAOYSA-N
XLogP5.21
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one?
The IUPAC name of 2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one (CID 102238774) is 2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one.
What is the SMILES notation for 2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one?
The canonical SMILES for 2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one is COc1ccc(-c2c3c(=O)c(OC)ccc-3c3ccc4cc5c(cc4c3n2C)OCO5)cc1.
What is the InChIKey of 2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one?
The InChIKey is GVMUMUFKBRIFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO5/c1-28-25(15-4-7-17(30-2)8-5-15)24-18(10-11-21(31-3)27(24)29)19-9-6-16-12-22-23(33-14-32-22)13-20(16)26(19)28/h4-13H,14H2,1-3H3.
What are the key properties of 2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one?
2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one has a molecular weight of 439.47 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one is sourced from PubChem (CID 102238774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).