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

C30H34ClNO4 — CID 2864309

IUPAC2-methylpropyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCOc1ccc(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C30H34ClNO4/c1-5-14-35-24-12-8-21(9-13-24)28-27(30(34)36-17-18(2)3)19(4)32-25-15-22(16-26(33)29(25)28)20-6-10-23(31)11-7-20/h6-13,18,22,28,32H,5,14-17H2,1-4H3
InChIKeyQHYXCHWZBFOCMQ-UHFFFAOYSA-N
MW508.06 g/mol
LogP6.69
Rot. Bonds8

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

2-methylpropyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2864309) has the molecular formula C30H34ClNO4 and a molecular weight of 508.06 g/mol. Its IUPAC name is 2-methylpropyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2864309
Molecular FormulaC30H34ClNO4
Molecular Weight508.06 g/mol
Exact Mass507.22
IUPAC Name2-methylpropyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCOc1ccc(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C30H34ClNO4/c1-5-14-35-24-12-8-21(9-13-24)28-27(30(34)36-17-18(2)3)19(4)32-25-15-22(16-26(33)29(25)28)20-6-10-23(31)11-7-20/h6-13,18,22,28,32H,5,14-17H2,1-4H3
InChIKeyQHYXCHWZBFOCMQ-UHFFFAOYSA-N
XLogP6.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.06
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(2S)-butan-2-yl] (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399341
2-methylpropyl (4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399317
2-methylpropyl (4S,7S)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113390
2-methylpropyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863453
2-methylpropyl 4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863586
2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120661
2-phenoxyethyl 7-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864457
2-methylpropyl 2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863810
ethyl (4S,7R)-7-(4-chlorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110238
ethyl 7-(4-chlorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2867618
2-methoxyethyl (4R,7S)-4-(4-acetyloxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989780
benzyl (4S,7S)-7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399730

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-methylpropyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2864309) is 2-methylpropyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-methylpropyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCOc1ccc(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc1.
What is the InChIKey of 2-methylpropyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is QHYXCHWZBFOCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClNO4/c1-5-14-35-24-12-8-21(9-13-24)28-27(30(34)36-17-18(2)3)19(4)32-25-15-22(16-26(33)29(25)28)20-6-10-23(31)11-7-20/h6-13,18,22,28,32H,5,14-17H2,1-4H3.
What are the key properties of 2-methylpropyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-methylpropyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 508.06 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2864309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).