5-(4,4-diethoxybut-2-ynyl)phenanthridin-6-one

C21H21NO3 — CID 139044978

IUPAC5-(4,4-diethoxybut-2-ynyl)phenanthridin-6-one
SMILESCCOC(C#CCn1c(=O)c2ccccc2c2ccccc21)OCC
InChIInChI=1S/C21H21NO3/c1-3-24-20(25-4-2)14-9-15-22-19-13-8-7-11-17(19)16-10-5-6-12-18(16)21(22)23/h5-8,10-13,20H,3-4,15H2,1-2H3
InChIKeyWHMDTJWEWTVMRP-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.56
Rot. Bonds5

About 5-(4,4-diethoxybut-2-ynyl)phenanthridin-6-one

5-(4,4-diethoxybut-2-ynyl)phenanthridin-6-one (PubChem CID 139044978) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 5-(4,4-diethoxybut-2-ynyl)phenanthridin-6-one.

Molecular Properties

Compound Name5-(4,4-diethoxybut-2-ynyl)phenanthridin-6-one
PubChem CID139044978
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name5-(4,4-diethoxybut-2-ynyl)phenanthridin-6-one
SMILESCCOC(C#CCn1c(=O)c2ccccc2c2ccccc21)OCC
InChIInChI=1S/C21H21NO3/c1-3-24-20(25-4-2)14-9-15-22-19-13-8-7-11-17(19)16-10-5-6-12-18(16)21(22)23/h5-8,10-13,20H,3-4,15H2,1-2H3
InChIKeyWHMDTJWEWTVMRP-UHFFFAOYSA-N
XLogP3.56
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-(4,4-diethoxybut-2-ynyl)phenanthridin-6-one with MolForge

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

Launch Full Analysis

Related Compounds

10-but-2-ynylacridin-9-one
CID 14709355
9-amino-5-ethylphenanthridin-6-one
CID 10399308
5-(4-bromobutyl)phenanthridin-6-one
CID 19382417
carbon monoxide;cobalt;3,3-diethoxyprop-1-ynylbenzene
CID 11329316
11,15-diethyl-11,13,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,12,17,19,21-nonaene-10,16-dione
CID 50941933
6-(2-propoxyethyl)benzo[d][2]benzazepine-5,7-dione
CID 58822025
5-(benzo[c]phenanthren-5-ylmethyl)phenanthridin-6-one
CID 157155830
4-(3-carbazol-9-ylprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 10545599
9-[[3,5-bis(carbazol-9-ylmethyl)-2,4,6-triethylphenyl]methyl]carbazole
CID 102414026
9-(3-ethoxy-2-methylpropyl)carbazole
CID 69165751
ethyl 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetate
CID 47149271
3-ethyl-1-(3-methylbutyl)quinazoline-2,4-dione
CID 17132362

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-diethoxybut-2-ynyl)phenanthridin-6-one?
The IUPAC name of 5-(4,4-diethoxybut-2-ynyl)phenanthridin-6-one (CID 139044978) is 5-(4,4-diethoxybut-2-ynyl)phenanthridin-6-one.
What is the SMILES notation for 5-(4,4-diethoxybut-2-ynyl)phenanthridin-6-one?
The canonical SMILES for 5-(4,4-diethoxybut-2-ynyl)phenanthridin-6-one is CCOC(C#CCn1c(=O)c2ccccc2c2ccccc21)OCC.
What is the InChIKey of 5-(4,4-diethoxybut-2-ynyl)phenanthridin-6-one?
The InChIKey is WHMDTJWEWTVMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-3-24-20(25-4-2)14-9-15-22-19-13-8-7-11-17(19)16-10-5-6-12-18(16)21(22)23/h5-8,10-13,20H,3-4,15H2,1-2H3.
What are the key properties of 5-(4,4-diethoxybut-2-ynyl)phenanthridin-6-one?
5-(4,4-diethoxybut-2-ynyl)phenanthridin-6-one has a molecular weight of 335.40 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-diethoxybut-2-ynyl)phenanthridin-6-one is sourced from PubChem (CID 139044978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).