methyl 4-(2-chlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate

C20H22ClNO3 — CID 5048838

IUPACmethyl 4-(2-chlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(C)(C)C2)C(c2ccccc2Cl)C1C(=O)OC
InChIInChI=1S/C20H22ClNO3/c1-11-16(19(24)25-4)17(12-7-5-6-8-13(12)21)18-14(22-11)9-20(2,3)10-15(18)23/h5-8,16-17,22H,1,9-10H2,2-4H3
InChIKeyROSAJCGVUWHZIV-UHFFFAOYSA-N
MW359.85 g/mol
LogP3.97
Rot. Bonds2

About methyl 4-(2-chlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate

methyl 4-(2-chlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 5048838) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID5048838
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Namemethyl 4-(2-chlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(C)(C)C2)C(c2ccccc2Cl)C1C(=O)OC
InChIInChI=1S/C20H22ClNO3/c1-11-16(19(24)25-4)17(12-7-5-6-8-13(12)21)18-14(22-11)9-20(2,3)10-15(18)23/h5-8,16-17,22H,1,9-10H2,2-4H3
InChIKeyROSAJCGVUWHZIV-UHFFFAOYSA-N
XLogP3.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4750952
methyl 7,7-dimethyl-2-methylidene-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4754150
4-(2,3-dichlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 4215864
oxolan-2-ylmethyl 7,7-dimethyl-2-methylidene-4-(2-methylphenyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4073608
methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4747938
methyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089245
propan-2-yl 4-(3-methoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3670338
(4R)-4-(2-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 7344542
(4S)-4-(2-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 7344544
benzyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961336
ethyl 4-(2-chlorophenyl)-3,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate
CID 11840251
methyl 4-(3-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4073933

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 4-(2-chlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate (CID 5048838) is methyl 4-(2-chlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-(2-chlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 4-(2-chlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate is C=C1NC2=C(C(=O)CC(C)(C)C2)C(c2ccccc2Cl)C1C(=O)OC.
What is the InChIKey of methyl 4-(2-chlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is ROSAJCGVUWHZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-11-16(19(24)25-4)17(12-7-5-6-8-13(12)21)18-14(22-11)9-20(2,3)10-15(18)23/h5-8,16-17,22H,1,9-10H2,2-4H3.
What are the key properties of methyl 4-(2-chlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl 4-(2-chlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 359.85 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 5048838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).