methyl 4-[4-(3-chlorophenyl)phenyl]-2-methyl-7-methylidene-5-oxo-4,8-dihydro-1H-quinoline-3-carboxylate

C25H22ClNO3 — CID 70671581

IUPACmethyl 4-[4-(3-chlorophenyl)phenyl]-2-methyl-7-methylidene-5-oxo-4,8-dihydro-1H-quinoline-3-carboxylate
SMILESC=C1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC)C2c1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H22ClNO3/c1-14-11-20-24(21(28)12-14)23(22(15(2)27-20)25(29)30-3)17-9-7-16(8-10-17)18-5-4-6-19(26)13-18/h4-10,13,23,27H,1,11-12H2,2-3H3
InChIKeyIZLCEQINKASFAH-UHFFFAOYSA-N
MW419.91 g/mol
LogP5.31
Rot. Bonds3

About methyl 4-[4-(3-chlorophenyl)phenyl]-2-methyl-7-methylidene-5-oxo-4,8-dihydro-1H-quinoline-3-carboxylate

methyl 4-[4-(3-chlorophenyl)phenyl]-2-methyl-7-methylidene-5-oxo-4,8-dihydro-1H-quinoline-3-carboxylate (PubChem CID 70671581) has the molecular formula C25H22ClNO3 and a molecular weight of 419.91 g/mol. Its IUPAC name is methyl 4-[4-(3-chlorophenyl)phenyl]-2-methyl-7-methylidene-5-oxo-4,8-dihydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(3-chlorophenyl)phenyl]-2-methyl-7-methylidene-5-oxo-4,8-dihydro-1H-quinoline-3-carboxylate
PubChem CID70671581
Molecular FormulaC25H22ClNO3
Molecular Weight419.91 g/mol
Exact Mass419.13
IUPAC Namemethyl 4-[4-(3-chlorophenyl)phenyl]-2-methyl-7-methylidene-5-oxo-4,8-dihydro-1H-quinoline-3-carboxylate
SMILESC=C1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC)C2c1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H22ClNO3/c1-14-11-20-24(21(28)12-14)23(22(15(2)27-20)25(29)30-3)17-9-7-16(8-10-17)18-5-4-6-19(26)13-18/h4-10,13,23,27H,1,11-12H2,2-3H3
InChIKeyIZLCEQINKASFAH-UHFFFAOYSA-N
XLogP5.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-[4-(3-chlorophenyl)phenyl]-2-methyl-7-methylidene-5-oxo-4,8-dihydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2869771
methyl 4-[5-(3-chlorophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3693751
methyl 2-methyl-5-oxo-4-(4-phenylphenyl)-7-propan-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 71455555
methyl 7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863675
methyl (4R)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 746997
methyl (4S)-4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1091167
methyl 4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103203
methyl (4S,7S)-7-(4-chlorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361737
methyl 7-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3131391
methyl 2,7,7-trimethyl-4-[4-(2-methylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 71462736
methyl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117605
methyl 7-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863309

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-chlorophenyl)phenyl]-2-methyl-7-methylidene-5-oxo-4,8-dihydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 4-[4-(3-chlorophenyl)phenyl]-2-methyl-7-methylidene-5-oxo-4,8-dihydro-1H-quinoline-3-carboxylate (CID 70671581) is methyl 4-[4-(3-chlorophenyl)phenyl]-2-methyl-7-methylidene-5-oxo-4,8-dihydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-[4-(3-chlorophenyl)phenyl]-2-methyl-7-methylidene-5-oxo-4,8-dihydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 4-[4-(3-chlorophenyl)phenyl]-2-methyl-7-methylidene-5-oxo-4,8-dihydro-1H-quinoline-3-carboxylate is C=C1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC)C2c1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of methyl 4-[4-(3-chlorophenyl)phenyl]-2-methyl-7-methylidene-5-oxo-4,8-dihydro-1H-quinoline-3-carboxylate?
The InChIKey is IZLCEQINKASFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO3/c1-14-11-20-24(21(28)12-14)23(22(15(2)27-20)25(29)30-3)17-9-7-16(8-10-17)18-5-4-6-19(26)13-18/h4-10,13,23,27H,1,11-12H2,2-3H3.
What are the key properties of methyl 4-[4-(3-chlorophenyl)phenyl]-2-methyl-7-methylidene-5-oxo-4,8-dihydro-1H-quinoline-3-carboxylate?
methyl 4-[4-(3-chlorophenyl)phenyl]-2-methyl-7-methylidene-5-oxo-4,8-dihydro-1H-quinoline-3-carboxylate has a molecular weight of 419.91 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-chlorophenyl)phenyl]-2-methyl-7-methylidene-5-oxo-4,8-dihydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 70671581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).