5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one

C24H21NO2 — CID 619223

IUPAC5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESCOc1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C24H21NO2/c1-27-17-12-9-16(10-13-17)24-23-19(7-4-8-21(23)26)22-18-6-3-2-5-15(18)11-14-20(22)25-24/h2-3,5-6,9-14,24-25H,4,7-8H2,1H3
InChIKeyCDCJJQOEOALPPM-UHFFFAOYSA-N
MW355.44 g/mol
LogP5.52
Rot. Bonds2

About 5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one

5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (PubChem CID 619223) has the molecular formula C24H21NO2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
PubChem CID619223
Molecular FormulaC24H21NO2
Molecular Weight355.44 g/mol
Exact Mass355.16
IUPAC Name5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESCOc1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C24H21NO2/c1-27-17-12-9-16(10-13-17)24-23-19(7-4-8-21(23)26)22-18-6-3-2-5-15(18)11-14-20(22)25-24/h2-3,5-6,9-14,24-25H,4,7-8H2,1H3
InChIKeyCDCJJQOEOALPPM-UHFFFAOYSA-N
XLogP5.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The IUPAC name of 5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (CID 619223) is 5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The canonical SMILES for 5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is COc1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The InChIKey is CDCJJQOEOALPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO2/c1-27-17-12-9-16(10-13-17)24-23-19(7-4-8-21(23)26)22-18-6-3-2-5-15(18)11-14-20(22)25-24/h2-3,5-6,9-14,24-25H,4,7-8H2,1H3.
What are the key properties of 5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one has a molecular weight of 355.44 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is sourced from PubChem (CID 619223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).