(1-oxo-1-phenylpropan-2-yl) 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate

C26H20ClNO3 — CID 3819411

IUPAC(1-oxo-1-phenylpropan-2-yl) 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate
SMILESCc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)OC(C)C(=O)c3ccccc3)c2c1
InChIInChI=1S/C26H20ClNO3/c1-16-8-13-23-21(14-16)22(15-24(28-23)18-9-11-20(27)12-10-18)26(30)31-17(2)25(29)19-6-4-3-5-7-19/h3-15,17H,1-2H3
InChIKeyFVPRIMZNGXVKDC-UHFFFAOYSA-N
MW429.90 g/mol
LogP6.29
Rot. Bonds5

About (1-oxo-1-phenylpropan-2-yl) 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate

(1-oxo-1-phenylpropan-2-yl) 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate (PubChem CID 3819411) has the molecular formula C26H20ClNO3 and a molecular weight of 429.90 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate
PubChem CID3819411
Molecular FormulaC26H20ClNO3
Molecular Weight429.90 g/mol
Exact Mass429.11
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate
SMILESCc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)OC(C)C(=O)c3ccccc3)c2c1
InChIInChI=1S/C26H20ClNO3/c1-16-8-13-23-21(14-16)22(15-24(28-23)18-9-11-20(27)12-10-18)26(30)31-17(2)25(29)19-6-4-3-5-7-19/h3-15,17H,1-2H3
InChIKeyFVPRIMZNGXVKDC-UHFFFAOYSA-N
XLogP6.29
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.90
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate (CID 3819411) is (1-oxo-1-phenylpropan-2-yl) 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate is Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)OC(C)C(=O)c3ccccc3)c2c1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate?
The InChIKey is FVPRIMZNGXVKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClNO3/c1-16-8-13-23-21(14-16)22(15-24(28-23)18-9-11-20(27)12-10-18)26(30)31-17(2)25(29)19-6-4-3-5-7-19/h3-15,17H,1-2H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate?
(1-oxo-1-phenylpropan-2-yl) 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate has a molecular weight of 429.90 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 3819411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).