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

C27H27Cl2NO3 — CID 2863507

IUPACbutan-2-yl 4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(Cl)cc1
InChIInChI=1S/C27H27Cl2NO3/c1-4-15(2)33-27(32)24-16(3)30-22-13-19(17-5-9-20(28)10-6-17)14-23(31)26(22)25(24)18-7-11-21(29)12-8-18/h5-12,15,19,25,30H,4,13-14H2,1-3H3
InChIKeyASLDUKCWEUMMEJ-UHFFFAOYSA-N
MW484.42 g/mol
LogP6.70
Rot. Bonds5

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

butan-2-yl 4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2863507) has the molecular formula C27H27Cl2NO3 and a molecular weight of 484.42 g/mol. Its IUPAC name is butan-2-yl 4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2863507
Molecular FormulaC27H27Cl2NO3
Molecular Weight484.42 g/mol
Exact Mass483.14
IUPAC Namebutan-2-yl 4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(Cl)cc1
InChIInChI=1S/C27H27Cl2NO3/c1-4-15(2)33-27(32)24-16(3)30-22-13-19(17-5-9-20(28)10-6-17)14-23(31)26(22)25(24)18-7-11-21(29)12-8-18/h5-12,15,19,25,30H,4,13-14H2,1-3H3
InChIKeyASLDUKCWEUMMEJ-UHFFFAOYSA-N
XLogP6.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.42
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of butan-2-yl 4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2863507) is butan-2-yl 4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for butan-2-yl 4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for butan-2-yl 4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(Cl)cc1.
What is the InChIKey of butan-2-yl 4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is ASLDUKCWEUMMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2NO3/c1-4-15(2)33-27(32)24-16(3)30-22-13-19(17-5-9-20(28)10-6-17)14-23(31)26(22)25(24)18-7-11-21(29)12-8-18/h5-12,15,19,25,30H,4,13-14H2,1-3H3.
What are the key properties of butan-2-yl 4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
butan-2-yl 4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 484.42 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2863507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).