diethyl 8-(4-chlorophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate

C31H24ClN3O4 — CID 71493718

IUPACdiethyl 8-(4-chlorophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N2c3ccccc3-c3ccccc3C2C(C#N)(C#N)C1c1ccc(Cl)cc1
InChIInChI=1S/C31H24ClN3O4/c1-3-38-29(36)25-26(19-13-15-20(32)16-14-19)31(17-33,18-34)28-23-11-6-5-9-21(23)22-10-7-8-12-24(22)35(28)27(25)30(37)39-4-2/h5-16,26,28H,3-4H2,1-2H3
InChIKeyJJBHAKVALXYFFM-UHFFFAOYSA-N
MW538.00 g/mol
LogP6.08
Rot. Bonds5

About diethyl 8-(4-chlorophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate

diethyl 8-(4-chlorophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate (PubChem CID 71493718) has the molecular formula C31H24ClN3O4 and a molecular weight of 538.00 g/mol. Its IUPAC name is diethyl 8-(4-chlorophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 8-(4-chlorophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
PubChem CID71493718
Molecular FormulaC31H24ClN3O4
Molecular Weight538.00 g/mol
Exact Mass537.15
IUPAC Namediethyl 8-(4-chlorophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N2c3ccccc3-c3ccccc3C2C(C#N)(C#N)C1c1ccc(Cl)cc1
InChIInChI=1S/C31H24ClN3O4/c1-3-38-29(36)25-26(19-13-15-20(32)16-14-19)31(17-33,18-34)28-23-11-6-5-9-21(23)22-10-7-8-12-24(22)35(28)27(25)30(37)39-4-2/h5-16,26,28H,3-4H2,1-2H3
InChIKeyJJBHAKVALXYFFM-UHFFFAOYSA-N
XLogP6.08
TPSA103.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.00
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 8-(4-chlorophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate?
The IUPAC name of diethyl 8-(4-chlorophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate (CID 71493718) is diethyl 8-(4-chlorophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate.
What is the SMILES notation for diethyl 8-(4-chlorophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate?
The canonical SMILES for diethyl 8-(4-chlorophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N2c3ccccc3-c3ccccc3C2C(C#N)(C#N)C1c1ccc(Cl)cc1.
What is the InChIKey of diethyl 8-(4-chlorophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate?
The InChIKey is JJBHAKVALXYFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN3O4/c1-3-38-29(36)25-26(19-13-15-20(32)16-14-19)31(17-33,18-34)28-23-11-6-5-9-21(23)22-10-7-8-12-24(22)35(28)27(25)30(37)39-4-2/h5-16,26,28H,3-4H2,1-2H3.
What are the key properties of diethyl 8-(4-chlorophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate?
diethyl 8-(4-chlorophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate has a molecular weight of 538.00 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 8-(4-chlorophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate is sourced from PubChem (CID 71493718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).