diethyl 6-[4-[4-(4-ethoxycarbonyl-2-formylquinolin-6-yl)phenyl]phenyl]quinoline-2,4-dicarboxylate

C40H32N2O7 — CID 168897753

IUPACdiethyl 6-[4-[4-(4-ethoxycarbonyl-2-formylquinolin-6-yl)phenyl]phenyl]quinoline-2,4-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)c2cc(-c3ccc(-c4ccc(-c5ccc6nc(C=O)cc(C(=O)OCC)c6c5)cc4)cc3)ccc2n1
InChIInChI=1S/C40H32N2O7/c1-4-47-38(44)33-21-30(23-43)41-35-17-15-28(19-31(33)35)26-11-7-24(8-12-26)25-9-13-27(14-10-25)29-16-18-36-32(20-29)34(39(45)48-5-2)22-37(42-36)40(46)49-6-3/h7-23H,4-6H2,1-3H3
InChIKeyRKSYHHIDTCKXHI-UHFFFAOYSA-N
MW652.70 g/mol
LogP8.13
Rot. Bonds10

About diethyl 6-[4-[4-(4-ethoxycarbonyl-2-formylquinolin-6-yl)phenyl]phenyl]quinoline-2,4-dicarboxylate

diethyl 6-[4-[4-(4-ethoxycarbonyl-2-formylquinolin-6-yl)phenyl]phenyl]quinoline-2,4-dicarboxylate (PubChem CID 168897753) has the molecular formula C40H32N2O7 and a molecular weight of 652.70 g/mol. Its IUPAC name is diethyl 6-[4-[4-(4-ethoxycarbonyl-2-formylquinolin-6-yl)phenyl]phenyl]quinoline-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-[4-[4-(4-ethoxycarbonyl-2-formylquinolin-6-yl)phenyl]phenyl]quinoline-2,4-dicarboxylate
PubChem CID168897753
Molecular FormulaC40H32N2O7
Molecular Weight652.70 g/mol
Exact Mass652.22
IUPAC Namediethyl 6-[4-[4-(4-ethoxycarbonyl-2-formylquinolin-6-yl)phenyl]phenyl]quinoline-2,4-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)c2cc(-c3ccc(-c4ccc(-c5ccc6nc(C=O)cc(C(=O)OCC)c6c5)cc4)cc3)ccc2n1
InChIInChI=1S/C40H32N2O7/c1-4-47-38(44)33-21-30(23-43)41-35-17-15-28(19-31(33)35)26-11-7-24(8-12-26)25-9-13-27(14-10-25)29-16-18-36-32(20-29)34(39(45)48-5-2)22-37(42-36)40(46)49-6-3/h7-23H,4-6H2,1-3H3
InChIKeyRKSYHHIDTCKXHI-UHFFFAOYSA-N
XLogP8.13
TPSA121.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.70
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze diethyl 6-[4-[4-(4-ethoxycarbonyl-2-formylquinolin-6-yl)phenyl]phenyl]quinoline-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 6-[4-[4-(4-ethoxycarbonyl-2-formylquinolin-6-yl)phenyl]phenyl]quinoline-2,4-dicarboxylate?
The IUPAC name of diethyl 6-[4-[4-(4-ethoxycarbonyl-2-formylquinolin-6-yl)phenyl]phenyl]quinoline-2,4-dicarboxylate (CID 168897753) is diethyl 6-[4-[4-(4-ethoxycarbonyl-2-formylquinolin-6-yl)phenyl]phenyl]quinoline-2,4-dicarboxylate.
What is the SMILES notation for diethyl 6-[4-[4-(4-ethoxycarbonyl-2-formylquinolin-6-yl)phenyl]phenyl]quinoline-2,4-dicarboxylate?
The canonical SMILES for diethyl 6-[4-[4-(4-ethoxycarbonyl-2-formylquinolin-6-yl)phenyl]phenyl]quinoline-2,4-dicarboxylate is CCOC(=O)c1cc(C(=O)OCC)c2cc(-c3ccc(-c4ccc(-c5ccc6nc(C=O)cc(C(=O)OCC)c6c5)cc4)cc3)ccc2n1.
What is the InChIKey of diethyl 6-[4-[4-(4-ethoxycarbonyl-2-formylquinolin-6-yl)phenyl]phenyl]quinoline-2,4-dicarboxylate?
The InChIKey is RKSYHHIDTCKXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2O7/c1-4-47-38(44)33-21-30(23-43)41-35-17-15-28(19-31(33)35)26-11-7-24(8-12-26)25-9-13-27(14-10-25)29-16-18-36-32(20-29)34(39(45)48-5-2)22-37(42-36)40(46)49-6-3/h7-23H,4-6H2,1-3H3.
What are the key properties of diethyl 6-[4-[4-(4-ethoxycarbonyl-2-formylquinolin-6-yl)phenyl]phenyl]quinoline-2,4-dicarboxylate?
diethyl 6-[4-[4-(4-ethoxycarbonyl-2-formylquinolin-6-yl)phenyl]phenyl]quinoline-2,4-dicarboxylate has a molecular weight of 652.70 g/mol, XLogP of 8.13, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-[4-[4-(4-ethoxycarbonyl-2-formylquinolin-6-yl)phenyl]phenyl]quinoline-2,4-dicarboxylate is sourced from PubChem (CID 168897753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).