propan-2-yl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C29H32ClNO4 — CID 2864410

IUPACpropan-2-yl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccccc2OC(C)C)C2=C(CC(c3ccc(Cl)cc3)CC2=O)N1
InChIInChI=1S/C29H32ClNO4/c1-16(2)34-25-9-7-6-8-22(25)27-26(29(33)35-17(3)4)18(5)31-23-14-20(15-24(32)28(23)27)19-10-12-21(30)13-11-19/h6-13,16-17,20,27,31H,14-15H2,1-5H3
InChIKeyZTSDKBHUKUTMGP-UHFFFAOYSA-N
MW494.03 g/mol
LogP6.44
Rot. Bonds6

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

propan-2-yl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2864410) has the molecular formula C29H32ClNO4 and a molecular weight of 494.03 g/mol. Its IUPAC name is propan-2-yl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2864410
Molecular FormulaC29H32ClNO4
Molecular Weight494.03 g/mol
Exact Mass493.20
IUPAC Namepropan-2-yl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccccc2OC(C)C)C2=C(CC(c3ccc(Cl)cc3)CC2=O)N1
InChIInChI=1S/C29H32ClNO4/c1-16(2)34-25-9-7-6-8-22(25)27-26(29(33)35-17(3)4)18(5)31-23-14-20(15-24(32)28(23)27)19-10-12-21(30)13-11-19/h6-13,16-17,20,27,31H,14-15H2,1-5H3
InChIKeyZTSDKBHUKUTMGP-UHFFFAOYSA-N
XLogP6.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.03
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

propan-2-yl (4R,7S)-7-(4-chlorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361390
propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 994397
propan-2-yl (4R,7S)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1098883
2-ethylsulfanylethyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120450
propan-2-yl (4S,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989718
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
ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399263
2-phenoxyethyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120596
2-phenoxyethyl (4R,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120597
methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399302
propan-2-yl (4S,7S)-7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117700
methyl 4-(2-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863656

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of propan-2-yl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2864410) is propan-2-yl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccccc2OC(C)C)C2=C(CC(c3ccc(Cl)cc3)CC2=O)N1.
What is the InChIKey of propan-2-yl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is ZTSDKBHUKUTMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClNO4/c1-16(2)34-25-9-7-6-8-22(25)27-26(29(33)35-17(3)4)18(5)31-23-14-20(15-24(32)28(23)27)19-10-12-21(30)13-11-19/h6-13,16-17,20,27,31H,14-15H2,1-5H3.
What are the key properties of propan-2-yl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
propan-2-yl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 494.03 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2864410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).