ethyl 2-cyano-3-(9-methoxyphenanthridin-6-yl)-2-methylpropanoate

C21H20N2O3 — CID 175302661

IUPACethyl 2-cyano-3-(9-methoxyphenanthridin-6-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C#N)Cc1nc2ccccc2c2cc(OC)ccc12
InChIInChI=1S/C21H20N2O3/c1-4-26-20(24)21(2,13-22)12-19-16-10-9-14(25-3)11-17(16)15-7-5-6-8-18(15)23-19/h5-11H,4,12H2,1-3H3
InChIKeyCHBYQXFCOWHOPS-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.03
Rot. Bonds5

About ethyl 2-cyano-3-(9-methoxyphenanthridin-6-yl)-2-methylpropanoate

ethyl 2-cyano-3-(9-methoxyphenanthridin-6-yl)-2-methylpropanoate (PubChem CID 175302661) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl 2-cyano-3-(9-methoxyphenanthridin-6-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(9-methoxyphenanthridin-6-yl)-2-methylpropanoate
PubChem CID175302661
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Nameethyl 2-cyano-3-(9-methoxyphenanthridin-6-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C#N)Cc1nc2ccccc2c2cc(OC)ccc12
InChIInChI=1S/C21H20N2O3/c1-4-26-20(24)21(2,13-22)12-19-16-10-9-14(25-3)11-17(16)15-7-5-6-8-18(15)23-19/h5-11H,4,12H2,1-3H3
InChIKeyCHBYQXFCOWHOPS-UHFFFAOYSA-N
XLogP4.03
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-cyano-3-(9-methoxyphenanthridin-6-yl)-2-methylpropanoate 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

ethyl 2-cyano-2-(phenanthridin-6-ylmethyl)butanoate
CID 175302666
ethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate
CID 18624151
methyl 2-cyano-2-methyl-3-phenylpropanoate
CID 11790291
ethyl (6-methylphenanthridin-8-yl) carbonate
CID 131861123
ethyl 2-methyl-2-(2-methylquinolin-4-yl)oxypropanoate
CID 142191892
ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate
CID 114290148
2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 82127435
ethyl 2-cyano-2-methyl-6-phenylhexanoate
CID 114334174
(4-aminoquinazolin-2-yl)methyl 2-fluoro-4-methoxybenzoate
CID 17416370
ethyl 2,2-difluoro-2-(6-methoxy-4-phenylquinolin-3-yl)acetate
CID 164677018
ethyl 2-(10-methoxyphenanthridin-6-yl)-2-methylpropanoate
CID 165176439
benzyl 6-methoxy-2-methylquinoline-4-carboxylate
CID 164676582

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(9-methoxyphenanthridin-6-yl)-2-methylpropanoate?
The IUPAC name of ethyl 2-cyano-3-(9-methoxyphenanthridin-6-yl)-2-methylpropanoate (CID 175302661) is ethyl 2-cyano-3-(9-methoxyphenanthridin-6-yl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-cyano-3-(9-methoxyphenanthridin-6-yl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-cyano-3-(9-methoxyphenanthridin-6-yl)-2-methylpropanoate is CCOC(=O)C(C)(C#N)Cc1nc2ccccc2c2cc(OC)ccc12.
What is the InChIKey of ethyl 2-cyano-3-(9-methoxyphenanthridin-6-yl)-2-methylpropanoate?
The InChIKey is CHBYQXFCOWHOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-4-26-20(24)21(2,13-22)12-19-16-10-9-14(25-3)11-17(16)15-7-5-6-8-18(15)23-19/h5-11H,4,12H2,1-3H3.
What are the key properties of ethyl 2-cyano-3-(9-methoxyphenanthridin-6-yl)-2-methylpropanoate?
ethyl 2-cyano-3-(9-methoxyphenanthridin-6-yl)-2-methylpropanoate has a molecular weight of 348.40 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(9-methoxyphenanthridin-6-yl)-2-methylpropanoate is sourced from PubChem (CID 175302661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).