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

C26H26ClNO3 — CID 3116114

IUPACpropan-2-yl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C2=C(CC(c3ccccc3)CC2=O)N1
InChIInChI=1S/C26H26ClNO3/c1-15(2)31-26(30)23-16(3)28-21-13-18(17-9-5-4-6-10-17)14-22(29)25(21)24(23)19-11-7-8-12-20(19)27/h4-12,15,18,24,28H,13-14H2,1-3H3
InChIKeyPDSNKZYSTISUEI-UHFFFAOYSA-N
MW435.95 g/mol
LogP5.65
Rot. Bonds4

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

propan-2-yl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3116114) has the molecular formula C26H26ClNO3 and a molecular weight of 435.95 g/mol. Its IUPAC name is propan-2-yl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3116114
Molecular FormulaC26H26ClNO3
Molecular Weight435.95 g/mol
Exact Mass435.16
IUPAC Namepropan-2-yl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C2=C(CC(c3ccccc3)CC2=O)N1
InChIInChI=1S/C26H26ClNO3/c1-15(2)31-26(30)23-16(3)28-21-13-18(17-9-5-4-6-10-17)14-22(29)25(21)24(23)19-11-7-8-12-20(19)27/h4-12,15,18,24,28H,13-14H2,1-3H3
InChIKeyPDSNKZYSTISUEI-UHFFFAOYSA-N
XLogP5.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.95
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of propan-2-yl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3116114) is propan-2-yl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C2=C(CC(c3ccccc3)CC2=O)N1.
What is the InChIKey of propan-2-yl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is PDSNKZYSTISUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO3/c1-15(2)31-26(30)23-16(3)28-21-13-18(17-9-5-4-6-10-17)14-22(29)25(21)24(23)19-11-7-8-12-20(19)27/h4-12,15,18,24,28H,13-14H2,1-3H3.
What are the key properties of propan-2-yl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
propan-2-yl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 435.95 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3116114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).