ethyl (2E)-2-(6-oxo-5-phenyl-3,4-dihydro-2H-phenanthridin-1-ylidene)acetate

C23H21NO3 — CID 56957442

IUPACethyl (2E)-2-(6-oxo-5-phenyl-3,4-dihydro-2H-phenanthridin-1-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCCc2c1c1ccccc1c(=O)n2-c1ccccc1
InChIInChI=1S/C23H21NO3/c1-2-27-21(25)15-16-9-8-14-20-22(16)18-12-6-7-13-19(18)23(26)24(20)17-10-4-3-5-11-17/h3-7,10-13,15H,2,8-9,14H2,1H3/b16-15+
InChIKeyBEGLTPNHNAWSEJ-FOCLMDBBSA-N
MW359.43 g/mol
LogP4.27
Rot. Bonds3

About ethyl (2E)-2-(6-oxo-5-phenyl-3,4-dihydro-2H-phenanthridin-1-ylidene)acetate

ethyl (2E)-2-(6-oxo-5-phenyl-3,4-dihydro-2H-phenanthridin-1-ylidene)acetate (PubChem CID 56957442) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is ethyl (2E)-2-(6-oxo-5-phenyl-3,4-dihydro-2H-phenanthridin-1-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(6-oxo-5-phenyl-3,4-dihydro-2H-phenanthridin-1-ylidene)acetate
PubChem CID56957442
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Nameethyl (2E)-2-(6-oxo-5-phenyl-3,4-dihydro-2H-phenanthridin-1-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCCc2c1c1ccccc1c(=O)n2-c1ccccc1
InChIInChI=1S/C23H21NO3/c1-2-27-21(25)15-16-9-8-14-20-22(16)18-12-6-7-13-19(18)23(26)24(20)17-10-4-3-5-11-17/h3-7,10-13,15H,2,8-9,14H2,1H3/b16-15+
InChIKeyBEGLTPNHNAWSEJ-FOCLMDBBSA-N
XLogP4.27
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(6-oxo-5-phenyl-3,4-dihydro-2H-phenanthridin-1-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(6-oxo-5-phenyl-3,4-dihydro-2H-phenanthridin-1-ylidene)acetate (CID 56957442) is ethyl (2E)-2-(6-oxo-5-phenyl-3,4-dihydro-2H-phenanthridin-1-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(6-oxo-5-phenyl-3,4-dihydro-2H-phenanthridin-1-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(6-oxo-5-phenyl-3,4-dihydro-2H-phenanthridin-1-ylidene)acetate is CCOC(=O)/C=C1\CCCc2c1c1ccccc1c(=O)n2-c1ccccc1.
What is the InChIKey of ethyl (2E)-2-(6-oxo-5-phenyl-3,4-dihydro-2H-phenanthridin-1-ylidene)acetate?
The InChIKey is BEGLTPNHNAWSEJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C23H21NO3/c1-2-27-21(25)15-16-9-8-14-20-22(16)18-12-6-7-13-19(18)23(26)24(20)17-10-4-3-5-11-17/h3-7,10-13,15H,2,8-9,14H2,1H3/b16-15+.
What are the key properties of ethyl (2E)-2-(6-oxo-5-phenyl-3,4-dihydro-2H-phenanthridin-1-ylidene)acetate?
ethyl (2E)-2-(6-oxo-5-phenyl-3,4-dihydro-2H-phenanthridin-1-ylidene)acetate has a molecular weight of 359.43 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(6-oxo-5-phenyl-3,4-dihydro-2H-phenanthridin-1-ylidene)acetate is sourced from PubChem (CID 56957442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).