diethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate

C25H25NO4 — CID 132533629

IUPACdiethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1c2ccccc2-c2ccc3ccccc3c2N1C
InChIInChI=1S/C25H25NO4/c1-4-29-24(27)21(25(28)30-5-2)23-19-13-9-8-12-18(19)20-15-14-16-10-6-7-11-17(16)22(20)26(23)3/h6-15,21,23H,4-5H2,1-3H3
InChIKeyXTWUCDACIUKSCW-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.74
Rot. Bonds5

About diethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate

diethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate (PubChem CID 132533629) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is diethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate
PubChem CID132533629
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Namediethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1c2ccccc2-c2ccc3ccccc3c2N1C
InChIInChI=1S/C25H25NO4/c1-4-29-24(27)21(25(28)30-5-2)23-19-13-9-8-12-18(19)20-15-14-16-10-6-7-11-17(16)22(20)26(23)3/h6-15,21,23H,4-5H2,1-3H3
InChIKeyXTWUCDACIUKSCW-UHFFFAOYSA-N
XLogP4.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate?
The IUPAC name of diethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate (CID 132533629) is diethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate.
What is the SMILES notation for diethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate?
The canonical SMILES for diethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1c2ccccc2-c2ccc3ccccc3c2N1C.
What is the InChIKey of diethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate?
The InChIKey is XTWUCDACIUKSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-4-29-24(27)21(25(28)30-5-2)23-19-13-9-8-12-18(19)20-15-14-16-10-6-7-11-17(16)22(20)26(23)3/h6-15,21,23H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate?
diethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate has a molecular weight of 403.48 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate is sourced from PubChem (CID 132533629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).