[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate

C27H22ClNO3 — CID 3676844

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(C)cc23)cc1
InChIInChI=1S/C27H22ClNO3/c1-16-4-7-20(8-5-16)26(30)18(3)32-27(31)23-15-25(19-9-11-21(28)12-10-19)29-24-13-6-17(2)14-22(23)24/h4-15,18H,1-3H3
InChIKeyQWRMNZAAMNAXND-UHFFFAOYSA-N
MW443.93 g/mol
LogP6.60
Rot. Bonds5

About [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate

[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate (PubChem CID 3676844) has the molecular formula C27H22ClNO3 and a molecular weight of 443.93 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate
PubChem CID3676844
Molecular FormulaC27H22ClNO3
Molecular Weight443.93 g/mol
Exact Mass443.13
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(C)cc23)cc1
InChIInChI=1S/C27H22ClNO3/c1-16-4-7-20(8-5-16)26(30)18(3)32-27(31)23-15-25(19-9-11-21(28)12-10-19)29-24-13-6-17(2)14-22(23)24/h4-15,18H,1-3H3
InChIKeyQWRMNZAAMNAXND-UHFFFAOYSA-N
XLogP6.60
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate (CID 3676844) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate?
The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate is Cc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(C)cc23)cc1.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate?
The InChIKey is QWRMNZAAMNAXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClNO3/c1-16-4-7-20(8-5-16)26(30)18(3)32-27(31)23-15-25(19-9-11-21(28)12-10-19)29-24-13-6-17(2)14-22(23)24/h4-15,18H,1-3H3.
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate has a molecular weight of 443.93 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 3676844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).