ethyl 2-[4-(4-chlorophenyl)phenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carboxylate

C24H26ClNO3 — CID 77322675

IUPACethyl 2-[4-(4-chlorophenyl)phenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C(=O)C2CCCCC2NC1c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H26ClNO3/c1-2-29-24(28)21-22(26-20-6-4-3-5-19(20)23(21)27)17-9-7-15(8-10-17)16-11-13-18(25)14-12-16/h7-14,19-22,26H,2-6H2,1H3
InChIKeyYLSSBCUXRYBZQS-UHFFFAOYSA-N
MW411.93 g/mol
LogP4.96
Rot. Bonds4

About ethyl 2-[4-(4-chlorophenyl)phenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carboxylate

ethyl 2-[4-(4-chlorophenyl)phenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carboxylate (PubChem CID 77322675) has the molecular formula C24H26ClNO3 and a molecular weight of 411.93 g/mol. Its IUPAC name is ethyl 2-[4-(4-chlorophenyl)phenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-chlorophenyl)phenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carboxylate
PubChem CID77322675
Molecular FormulaC24H26ClNO3
Molecular Weight411.93 g/mol
Exact Mass411.16
IUPAC Nameethyl 2-[4-(4-chlorophenyl)phenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C(=O)C2CCCCC2NC1c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H26ClNO3/c1-2-29-24(28)21-22(26-20-6-4-3-5-19(20)23(21)27)17-9-7-15(8-10-17)16-11-13-18(25)14-12-16/h7-14,19-22,26H,2-6H2,1H3
InChIKeyYLSSBCUXRYBZQS-UHFFFAOYSA-N
XLogP4.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 2-[4-(4-chlorophenyl)phenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2-[4-(4-chlorophenyl)phenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carboxylate (CID 77322675) is ethyl 2-[4-(4-chlorophenyl)phenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-chlorophenyl)phenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-chlorophenyl)phenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1C(=O)C2CCCCC2NC1c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 2-[4-(4-chlorophenyl)phenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carboxylate?
The InChIKey is YLSSBCUXRYBZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO3/c1-2-29-24(28)21-22(26-20-6-4-3-5-19(20)23(21)27)17-9-7-15(8-10-17)16-11-13-18(25)14-12-16/h7-14,19-22,26H,2-6H2,1H3.
What are the key properties of ethyl 2-[4-(4-chlorophenyl)phenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carboxylate?
ethyl 2-[4-(4-chlorophenyl)phenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carboxylate has a molecular weight of 411.93 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-chlorophenyl)phenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 77322675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).