(4-methoxyphenyl) 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate

C26H22ClNO3 — CID 19648426

IUPAC(4-methoxyphenyl) 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate
SMILESCOc1ccc(OC(=O)c2c(C)c(-c3cccc(Cl)c3)nc3c(C)cc(C)cc23)cc1
InChIInChI=1S/C26H22ClNO3/c1-15-12-16(2)24-22(13-15)23(26(29)31-21-10-8-20(30-4)9-11-21)17(3)25(28-24)18-6-5-7-19(27)14-18/h5-14H,1-4H3
InChIKeyRAOAZVAGIOMZFM-UHFFFAOYSA-N
MW431.92 g/mol
LogP6.71
Rot. Bonds4

About (4-methoxyphenyl) 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate

(4-methoxyphenyl) 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate (PubChem CID 19648426) has the molecular formula C26H22ClNO3 and a molecular weight of 431.92 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate
PubChem CID19648426
Molecular FormulaC26H22ClNO3
Molecular Weight431.92 g/mol
Exact Mass431.13
IUPAC Name(4-methoxyphenyl) 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate
SMILESCOc1ccc(OC(=O)c2c(C)c(-c3cccc(Cl)c3)nc3c(C)cc(C)cc23)cc1
InChIInChI=1S/C26H22ClNO3/c1-15-12-16(2)24-22(13-15)23(26(29)31-21-10-8-20(30-4)9-11-21)17(3)25(28-24)18-6-5-7-19(27)14-18/h5-14H,1-4H3
InChIKeyRAOAZVAGIOMZFM-UHFFFAOYSA-N
XLogP6.71
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate?
The IUPAC name of (4-methoxyphenyl) 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate (CID 19648426) is (4-methoxyphenyl) 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate is COc1ccc(OC(=O)c2c(C)c(-c3cccc(Cl)c3)nc3c(C)cc(C)cc23)cc1.
What is the InChIKey of (4-methoxyphenyl) 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate?
The InChIKey is RAOAZVAGIOMZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO3/c1-15-12-16(2)24-22(13-15)23(26(29)31-21-10-8-20(30-4)9-11-21)17(3)25(28-24)18-6-5-7-19(27)14-18/h5-14H,1-4H3.
What are the key properties of (4-methoxyphenyl) 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate?
(4-methoxyphenyl) 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate has a molecular weight of 431.92 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate is sourced from PubChem (CID 19648426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).