ethyl 4-[4-(4-cyanophenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C28H28N2O3 — CID 118731810

IUPACethyl 4-[4-(4-cyanophenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H28N2O3/c1-5-33-27(32)24-17(2)30-22-14-28(3,4)15-23(31)26(22)25(24)21-12-10-20(11-13-21)19-8-6-18(16-29)7-9-19/h6-13,25,30H,5,14-15H2,1-4H3
InChIKeyCELGBMHIBAMTCJ-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.39
Rot. Bonds4

About ethyl 4-[4-(4-cyanophenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl 4-[4-(4-cyanophenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 118731810) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is ethyl 4-[4-(4-cyanophenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-cyanophenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID118731810
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Nameethyl 4-[4-(4-cyanophenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H28N2O3/c1-5-33-27(32)24-17(2)30-22-14-28(3,4)15-23(31)26(22)25(24)21-12-10-20(11-13-21)19-8-6-18(16-29)7-9-19/h6-13,25,30H,5,14-15H2,1-4H3
InChIKeyCELGBMHIBAMTCJ-UHFFFAOYSA-N
XLogP5.39
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-(4-cyanophenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-cyanophenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-(4-cyanophenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 118731810) is ethyl 4-[4-(4-cyanophenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-cyanophenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-cyanophenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of ethyl 4-[4-(4-cyanophenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is CELGBMHIBAMTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-5-33-27(32)24-17(2)30-22-14-28(3,4)15-23(31)26(22)25(24)21-12-10-20(11-13-21)19-8-6-18(16-29)7-9-19/h6-13,25,30H,5,14-15H2,1-4H3.
What are the key properties of ethyl 4-[4-(4-cyanophenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl 4-[4-(4-cyanophenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-cyanophenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 118731810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).