4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)benzoic acid

C26H23NO3 — CID 2927618

IUPAC4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)benzoic acid
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H23NO3/c1-26(2)13-19-22-18-6-4-3-5-15(18)11-12-20(22)27-24(23(19)21(28)14-26)16-7-9-17(10-8-16)25(29)30/h3-12,24,27H,13-14H2,1-2H3,(H,29,30)
InChIKeyYFMCBEPVCYGYSR-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.85
Rot. Bonds2

About 4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)benzoic acid

4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)benzoic acid (PubChem CID 2927618) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)benzoic acid
PubChem CID2927618
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)benzoic acid
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H23NO3/c1-26(2)13-19-22-18-6-4-3-5-15(18)11-12-20(22)27-24(23(19)21(28)14-26)16-7-9-17(10-8-16)25(29)30/h3-12,24,27H,13-14H2,1-2H3,(H,29,30)
InChIKeyYFMCBEPVCYGYSR-UHFFFAOYSA-N
XLogP5.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)benzoic acid?
The IUPAC name of 4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)benzoic acid (CID 2927618) is 4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)benzoic acid.
What is the SMILES notation for 4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)benzoic acid?
The canonical SMILES for 4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)benzoic acid is CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)benzoic acid?
The InChIKey is YFMCBEPVCYGYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3/c1-26(2)13-19-22-18-6-4-3-5-15(18)11-12-20(22)27-24(23(19)21(28)14-26)16-7-9-17(10-8-16)25(29)30/h3-12,24,27H,13-14H2,1-2H3,(H,29,30).
What are the key properties of 4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)benzoic acid?
4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)benzoic acid has a molecular weight of 397.47 g/mol, XLogP of 5.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)benzoic acid is sourced from PubChem (CID 2927618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).