2-methylpropyl 4-(4-tert-butylphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C28H39NO3 — CID 71452019

IUPAC2-methylpropyl 4-(4-tert-butylphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCC1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCC(C)C)C2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H39NO3/c1-8-9-19-14-22-26(23(30)15-19)25(20-10-12-21(13-11-20)28(5,6)7)24(18(4)29-22)27(31)32-16-17(2)3/h10-13,17,19,25,29H,8-9,14-16H2,1-7H3
InChIKeyHWCOMYJNKKDJOK-UHFFFAOYSA-N
MW437.62 g/mol
LogP6.18
Rot. Bonds6

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

2-methylpropyl 4-(4-tert-butylphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 71452019) has the molecular formula C28H39NO3 and a molecular weight of 437.62 g/mol. Its IUPAC name is 2-methylpropyl 4-(4-tert-butylphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(4-tert-butylphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID71452019
Molecular FormulaC28H39NO3
Molecular Weight437.62 g/mol
Exact Mass437.29
IUPAC Name2-methylpropyl 4-(4-tert-butylphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCC1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCC(C)C)C2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H39NO3/c1-8-9-19-14-22-26(23(30)15-19)25(20-10-12-21(13-11-20)28(5,6)7)24(18(4)29-22)27(31)32-16-17(2)3/h10-13,17,19,25,29H,8-9,14-16H2,1-7H3
InChIKeyHWCOMYJNKKDJOK-UHFFFAOYSA-N
XLogP6.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.62
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(4-tert-butylphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-methylpropyl 4-(4-tert-butylphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 71452019) is 2-methylpropyl 4-(4-tert-butylphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(4-tert-butylphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(4-tert-butylphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCC1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCC(C)C)C2c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-methylpropyl 4-(4-tert-butylphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is HWCOMYJNKKDJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO3/c1-8-9-19-14-22-26(23(30)15-19)25(20-10-12-21(13-11-20)28(5,6)7)24(18(4)29-22)27(31)32-16-17(2)3/h10-13,17,19,25,29H,8-9,14-16H2,1-7H3.
What are the key properties of 2-methylpropyl 4-(4-tert-butylphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-methylpropyl 4-(4-tert-butylphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 437.62 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(4-tert-butylphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 71452019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).