methyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

C24H22ClNO3 — CID 3294477

IUPACmethyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=CC(c3ccccc3)CC(=O)C2C1c1ccccc1Cl
InChIInChI=1S/C24H22ClNO3/c1-14-21(24(28)29-2)22(17-10-6-7-11-18(17)25)23-19(26-14)12-16(13-20(23)27)15-8-4-3-5-9-15/h3-12,16,22-23,26H,13H2,1-2H3
InChIKeyAEDDKAWLEFFNTE-UHFFFAOYSA-N
MW407.90 g/mol
LogP4.73
Rot. Bonds3

About methyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

methyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3294477) has the molecular formula C24H22ClNO3 and a molecular weight of 407.90 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3294477
Molecular FormulaC24H22ClNO3
Molecular Weight407.90 g/mol
Exact Mass407.13
IUPAC Namemethyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=CC(c3ccccc3)CC(=O)C2C1c1ccccc1Cl
InChIInChI=1S/C24H22ClNO3/c1-14-21(24(28)29-2)22(17-10-6-7-11-18(17)25)23-19(26-14)12-16(13-20(23)27)15-8-4-3-5-9-15/h3-12,16,22-23,26H,13H2,1-2H3
InChIKeyAEDDKAWLEFFNTE-UHFFFAOYSA-N
XLogP4.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

methyl 7-(2-chlorophenyl)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3652177
methyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4754763
propan-2-yl 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4998847
4-(2,3-dichlorophenyl)-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
CID 4749035
2-methoxyethyl 7-(2-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3566577
methyl 4-(1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4099191
2-phenylethyl 7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4572831
cyclopentyl 4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4998851
4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile
CID 4138377
propan-2-yl 4-(2-chlorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3670987
methyl 2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3431532
methyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4754726

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (CID 3294477) is methyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=CC(c3ccccc3)CC(=O)C2C1c1ccccc1Cl.
What is the InChIKey of methyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is AEDDKAWLEFFNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO3/c1-14-21(24(28)29-2)22(17-10-6-7-11-18(17)25)23-19(26-14)12-16(13-20(23)27)15-8-4-3-5-9-15/h3-12,16,22-23,26H,13H2,1-2H3.
What are the key properties of methyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
methyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 407.90 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3294477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).