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

C25H23NO2 — CID 619224

IUPAC5-(4-ethoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESCCOc1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C25H23NO2/c1-2-28-18-13-10-17(11-14-18)25-24-20(8-5-9-22(24)27)23-19-7-4-3-6-16(19)12-15-21(23)26-25/h3-4,6-7,10-15,25-26H,2,5,8-9H2,1H3
InChIKeyNURCMHQWKQQQOI-UHFFFAOYSA-N
MW369.46 g/mol
LogP5.91
Rot. Bonds3

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

5-(4-ethoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (PubChem CID 619224) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
PubChem CID619224
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name5-(4-ethoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESCCOc1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C25H23NO2/c1-2-28-18-13-10-17(11-14-18)25-24-20(8-5-9-22(24)27)23-19-7-4-3-6-16(19)12-15-21(23)26-25/h3-4,6-7,10-15,25-26H,2,5,8-9H2,1H3
InChIKeyNURCMHQWKQQQOI-UHFFFAOYSA-N
XLogP5.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The IUPAC name of 5-(4-ethoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (CID 619224) is 5-(4-ethoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-(4-ethoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The canonical SMILES for 5-(4-ethoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is CCOc1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The InChIKey is NURCMHQWKQQQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2/c1-2-28-18-13-10-17(11-14-18)25-24-20(8-5-9-22(24)27)23-19-7-4-3-6-16(19)12-15-21(23)26-25/h3-4,6-7,10-15,25-26H,2,5,8-9H2,1H3.
What are the key properties of 5-(4-ethoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
5-(4-ethoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one has a molecular weight of 369.46 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is sourced from PubChem (CID 619224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).