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

C23H21NO4 — CID 132533628

IUPACdimethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1c2ccccc2-c2ccc3ccccc3c2N1C
InChIInChI=1S/C23H21NO4/c1-24-20-15-9-5-4-8-14(15)12-13-18(20)16-10-6-7-11-17(16)21(24)19(22(25)27-2)23(26)28-3/h4-13,19,21H,1-3H3
InChIKeyICORWWUOANAVNJ-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.96
Rot. Bonds3

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

dimethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate (PubChem CID 132533628) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is dimethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate
PubChem CID132533628
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Namedimethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1c2ccccc2-c2ccc3ccccc3c2N1C
InChIInChI=1S/C23H21NO4/c1-24-20-15-9-5-4-8-14(15)12-13-18(20)16-10-6-7-11-17(16)21(24)19(22(25)27-2)23(26)28-3/h4-13,19,21H,1-3H3
InChIKeyICORWWUOANAVNJ-UHFFFAOYSA-N
XLogP3.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.96
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 dimethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate?
The IUPAC name of dimethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate (CID 132533628) is dimethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate?
The canonical SMILES for dimethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate is COC(=O)C(C(=O)OC)C1c2ccccc2-c2ccc3ccccc3c2N1C.
What is the InChIKey of dimethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate?
The InChIKey is ICORWWUOANAVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-24-20-15-9-5-4-8-14(15)12-13-18(20)16-10-6-7-11-17(16)21(24)19(22(25)27-2)23(26)28-3/h4-13,19,21H,1-3H3.
What are the key properties of dimethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate?
dimethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate has a molecular weight of 375.42 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate is sourced from PubChem (CID 132533628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).