quinolin-8-yl 6,8-dimethyl-2-phenylquinoline-4-carboxylate

C27H20N2O2 — CID 19648116

IUPACquinolin-8-yl 6,8-dimethyl-2-phenylquinoline-4-carboxylate
SMILESCc1cc(C)c2nc(-c3ccccc3)cc(C(=O)Oc3cccc4cccnc34)c2c1
InChIInChI=1S/C27H20N2O2/c1-17-14-18(2)25-21(15-17)22(16-23(29-25)19-8-4-3-5-9-19)27(30)31-24-12-6-10-20-11-7-13-28-26(20)24/h3-16H,1-2H3
InChIKeyAPWIMAPWQYIWQR-UHFFFAOYSA-N
MW404.47 g/mol
LogP6.29
Rot. Bonds3

About quinolin-8-yl 6,8-dimethyl-2-phenylquinoline-4-carboxylate

quinolin-8-yl 6,8-dimethyl-2-phenylquinoline-4-carboxylate (PubChem CID 19648116) has the molecular formula C27H20N2O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is quinolin-8-yl 6,8-dimethyl-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Namequinolin-8-yl 6,8-dimethyl-2-phenylquinoline-4-carboxylate
PubChem CID19648116
Molecular FormulaC27H20N2O2
Molecular Weight404.47 g/mol
Exact Mass404.15
IUPAC Namequinolin-8-yl 6,8-dimethyl-2-phenylquinoline-4-carboxylate
SMILESCc1cc(C)c2nc(-c3ccccc3)cc(C(=O)Oc3cccc4cccnc34)c2c1
InChIInChI=1S/C27H20N2O2/c1-17-14-18(2)25-21(15-17)22(16-23(29-25)19-8-4-3-5-9-19)27(30)31-24-12-6-10-20-11-7-13-28-26(20)24/h3-16H,1-2H3
InChIKeyAPWIMAPWQYIWQR-UHFFFAOYSA-N
XLogP6.29
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 56.29
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

quinolin-8-yl 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648243
quinolin-8-yl 3,6,8-trimethyl-2-phenylquinoline-4-carboxylate
CID 19648374
(4-phenylphenyl) 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648246
(2-chlorophenyl) 2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648166
(4-bromophenyl) 6,8-dimethyl-2-phenylquinoline-4-carboxylate
CID 19648109
(4-phenylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17257947
diquinolin-8-yl benzene-1,2-dicarboxylate
CID 154085915
6,8-dimethyl-2-phenylquinoline-4-carboxylate
CID 7048477
(4-methoxyphenyl) 2-(3-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17261073
(3,5-dimethylphenyl) 2-(3-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648301
(2,5-dimethylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17261744
(2-butan-2-ylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648224

Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 6,8-dimethyl-2-phenylquinoline-4-carboxylate?
The IUPAC name of quinolin-8-yl 6,8-dimethyl-2-phenylquinoline-4-carboxylate (CID 19648116) is quinolin-8-yl 6,8-dimethyl-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for quinolin-8-yl 6,8-dimethyl-2-phenylquinoline-4-carboxylate?
The canonical SMILES for quinolin-8-yl 6,8-dimethyl-2-phenylquinoline-4-carboxylate is Cc1cc(C)c2nc(-c3ccccc3)cc(C(=O)Oc3cccc4cccnc34)c2c1.
What is the InChIKey of quinolin-8-yl 6,8-dimethyl-2-phenylquinoline-4-carboxylate?
The InChIKey is APWIMAPWQYIWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O2/c1-17-14-18(2)25-21(15-17)22(16-23(29-25)19-8-4-3-5-9-19)27(30)31-24-12-6-10-20-11-7-13-28-26(20)24/h3-16H,1-2H3.
What are the key properties of quinolin-8-yl 6,8-dimethyl-2-phenylquinoline-4-carboxylate?
quinolin-8-yl 6,8-dimethyl-2-phenylquinoline-4-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 6,8-dimethyl-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 19648116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).