dimethyl 3-phenylpyrrolo[1,2-f]phenanthridine-1,2-dicarboxylate

C26H19NO4 — CID 13186335

IUPACdimethyl 3-phenylpyrrolo[1,2-f]phenanthridine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c3ccccc3c3ccccc3n2c1-c1ccccc1
InChIInChI=1S/C26H19NO4/c1-30-25(28)21-22(26(29)31-2)24-19-14-7-6-12-17(19)18-13-8-9-15-20(18)27(24)23(21)16-10-4-3-5-11-16/h3-15H,1-2H3
InChIKeyIKMVKBUEYYLQDB-UHFFFAOYSA-N
MW409.44 g/mol
LogP5.49
Rot. Bonds3

About dimethyl 3-phenylpyrrolo[1,2-f]phenanthridine-1,2-dicarboxylate

dimethyl 3-phenylpyrrolo[1,2-f]phenanthridine-1,2-dicarboxylate (PubChem CID 13186335) has the molecular formula C26H19NO4 and a molecular weight of 409.44 g/mol. Its IUPAC name is dimethyl 3-phenylpyrrolo[1,2-f]phenanthridine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-phenylpyrrolo[1,2-f]phenanthridine-1,2-dicarboxylate
PubChem CID13186335
Molecular FormulaC26H19NO4
Molecular Weight409.44 g/mol
Exact Mass409.13
IUPAC Namedimethyl 3-phenylpyrrolo[1,2-f]phenanthridine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c3ccccc3c3ccccc3n2c1-c1ccccc1
InChIInChI=1S/C26H19NO4/c1-30-25(28)21-22(26(29)31-2)24-19-14-7-6-12-17(19)18-13-8-9-15-20(18)27(24)23(21)16-10-4-3-5-11-16/h3-15H,1-2H3
InChIKeyIKMVKBUEYYLQDB-UHFFFAOYSA-N
XLogP5.49
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.44
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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methyl 1-methyl-2-oxo-4-phenylquinoline-3-carboxylate
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CID 176895812
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CID 21211
methyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate
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dimethyl 2-benzoyl-1-benzyl-5-phenylpyrrole-3,4-dicarboxylate
CID 102386187
dimethyl 9-methyl-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate
CID 13273532
methyl 4-chloro-1,2-dimethyl-5-phenylpyrrole-3-carboxylate
CID 91672505
tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate
CID 102592899

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-phenylpyrrolo[1,2-f]phenanthridine-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-phenylpyrrolo[1,2-f]phenanthridine-1,2-dicarboxylate (CID 13186335) is dimethyl 3-phenylpyrrolo[1,2-f]phenanthridine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-phenylpyrrolo[1,2-f]phenanthridine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-phenylpyrrolo[1,2-f]phenanthridine-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c2c3ccccc3c3ccccc3n2c1-c1ccccc1.
What is the InChIKey of dimethyl 3-phenylpyrrolo[1,2-f]phenanthridine-1,2-dicarboxylate?
The InChIKey is IKMVKBUEYYLQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO4/c1-30-25(28)21-22(26(29)31-2)24-19-14-7-6-12-17(19)18-13-8-9-15-20(18)27(24)23(21)16-10-4-3-5-11-16/h3-15H,1-2H3.
What are the key properties of dimethyl 3-phenylpyrrolo[1,2-f]phenanthridine-1,2-dicarboxylate?
dimethyl 3-phenylpyrrolo[1,2-f]phenanthridine-1,2-dicarboxylate has a molecular weight of 409.44 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-phenylpyrrolo[1,2-f]phenanthridine-1,2-dicarboxylate is sourced from PubChem (CID 13186335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).