(4-acetylphenyl) 2-propan-2-ylquinoline-4-carboxylate

C21H19NO3 — CID 16562571

IUPAC(4-acetylphenyl) 2-propan-2-ylquinoline-4-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2cc(C(C)C)nc3ccccc23)cc1
InChIInChI=1S/C21H19NO3/c1-13(2)20-12-18(17-6-4-5-7-19(17)22-20)21(24)25-16-10-8-15(9-11-16)14(3)23/h4-13H,1-3H3
InChIKeyKUFDQQJXCXKOKK-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.78
Rot. Bonds4

About (4-acetylphenyl) 2-propan-2-ylquinoline-4-carboxylate

(4-acetylphenyl) 2-propan-2-ylquinoline-4-carboxylate (PubChem CID 16562571) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is (4-acetylphenyl) 2-propan-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name(4-acetylphenyl) 2-propan-2-ylquinoline-4-carboxylate
PubChem CID16562571
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name(4-acetylphenyl) 2-propan-2-ylquinoline-4-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2cc(C(C)C)nc3ccccc23)cc1
InChIInChI=1S/C21H19NO3/c1-13(2)20-12-18(17-6-4-5-7-19(17)22-20)21(24)25-16-10-8-15(9-11-16)14(3)23/h4-13H,1-3H3
InChIKeyKUFDQQJXCXKOKK-UHFFFAOYSA-N
XLogP4.78
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetylphenyl) 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1128701
(1-amino-1-oxopropan-2-yl) 2-propan-2-ylquinoline-4-carboxylate
CID 42886576
[4-[4-(2-hydroxyquinoline-4-carbonyl)oxyphenyl]phenyl] 2-hydroxyquinoline-4-carboxylate
CID 135499010
3-cyanopropyl 2-propan-2-ylquinoline-4-carboxylate
CID 46675585
(4-acetylphenyl) 2-fluorobenzoate
CID 23011837
N-(2-aminopropoxy)-2-propan-2-ylquinoline-4-carboxamide
CID 146077349
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-propan-2-ylquinoline-4-carboxylate
CID 46827542
N-[4-(methylcarbamoyl)phenyl]-2-propan-2-ylquinoline-4-carboxamide
CID 27675446
2-(2-propan-2-ylquinolin-4-yl)acetic acid
CID 82081543
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
CID 55481598
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-propan-2-ylquinoline-4-carboxylate
CID 18199717
N-phenylmethoxy-2-propan-2-ylquinoline-4-carboxamide
CID 32579560

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 2-propan-2-ylquinoline-4-carboxylate?
The IUPAC name of (4-acetylphenyl) 2-propan-2-ylquinoline-4-carboxylate (CID 16562571) is (4-acetylphenyl) 2-propan-2-ylquinoline-4-carboxylate.
What is the SMILES notation for (4-acetylphenyl) 2-propan-2-ylquinoline-4-carboxylate?
The canonical SMILES for (4-acetylphenyl) 2-propan-2-ylquinoline-4-carboxylate is CC(=O)c1ccc(OC(=O)c2cc(C(C)C)nc3ccccc23)cc1.
What is the InChIKey of (4-acetylphenyl) 2-propan-2-ylquinoline-4-carboxylate?
The InChIKey is KUFDQQJXCXKOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-13(2)20-12-18(17-6-4-5-7-19(17)22-20)21(24)25-16-10-8-15(9-11-16)14(3)23/h4-13H,1-3H3.
What are the key properties of (4-acetylphenyl) 2-propan-2-ylquinoline-4-carboxylate?
(4-acetylphenyl) 2-propan-2-ylquinoline-4-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 2-propan-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 16562571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).