methyl 7-ethyl-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C26H27NO3 — CID 58512897

IUPACmethyl 7-ethyl-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCC1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC)C2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H27NO3/c1-4-17-14-21-25(22(28)15-17)24(23(16(2)27-21)26(29)30-3)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13,17,24,27H,4,14-15H2,1-3H3
InChIKeyCFGVSMCXBNOUBB-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.13
Rot. Bonds4

About methyl 7-ethyl-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl 7-ethyl-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 58512897) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is methyl 7-ethyl-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-ethyl-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID58512897
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Namemethyl 7-ethyl-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCC1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC)C2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H27NO3/c1-4-17-14-21-25(22(28)15-17)24(23(16(2)27-21)26(29)30-3)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13,17,24,27H,4,14-15H2,1-3H3
InChIKeyCFGVSMCXBNOUBB-UHFFFAOYSA-N
XLogP5.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 7-ethyl-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-ethyl-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 7-ethyl-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 58512897) is methyl 7-ethyl-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 7-ethyl-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 7-ethyl-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCC1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC)C2c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 7-ethyl-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is CFGVSMCXBNOUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-4-17-14-21-25(22(28)15-17)24(23(16(2)27-21)26(29)30-3)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13,17,24,27H,4,14-15H2,1-3H3.
What are the key properties of methyl 7-ethyl-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl 7-ethyl-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-ethyl-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 58512897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).