(3,4-dimethylphenyl) 2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxylate

C26H22FNO2 — CID 19648206

IUPAC(3,4-dimethylphenyl) 2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxylate
SMILESCc1cc(C)c2nc(-c3ccc(F)cc3)cc(C(=O)Oc3ccc(C)c(C)c3)c2c1
InChIInChI=1S/C26H22FNO2/c1-15-11-18(4)25-22(12-15)23(14-24(28-25)19-6-8-20(27)9-7-19)26(29)30-21-10-5-16(2)17(3)13-21/h5-14H,1-4H3
InChIKeyBOADNZAPHSFSMP-UHFFFAOYSA-N
MW399.47 g/mol
LogP6.49
Rot. Bonds3

About (3,4-dimethylphenyl) 2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxylate

(3,4-dimethylphenyl) 2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxylate (PubChem CID 19648206) has the molecular formula C26H22FNO2 and a molecular weight of 399.47 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxylate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxylate
PubChem CID19648206
Molecular FormulaC26H22FNO2
Molecular Weight399.47 g/mol
Exact Mass399.16
IUPAC Name(3,4-dimethylphenyl) 2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxylate
SMILESCc1cc(C)c2nc(-c3ccc(F)cc3)cc(C(=O)Oc3ccc(C)c(C)c3)c2c1
InChIInChI=1S/C26H22FNO2/c1-15-11-18(4)25-22(12-15)23(14-24(28-25)19-6-8-20(27)9-7-19)26(29)30-21-10-5-16(2)17(3)13-21/h5-14H,1-4H3
InChIKeyBOADNZAPHSFSMP-UHFFFAOYSA-N
XLogP6.49
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.47
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl) 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648258
(4-methoxycarbonylphenyl) 2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648192
(4-phenylphenyl) 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648246
(4-tert-butylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648216
(4-phenylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17257947
(4-bromophenyl) 6,8-dimethyl-2-phenylquinoline-4-carboxylate
CID 19648109
(4-methoxyphenyl) 2-(3-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17261073
(2,5-dimethylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17261744
(2-chlorophenyl) 2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648166
(2-butan-2-ylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648224
2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carbonyl chloride
CID 46779377
propan-2-yl 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648262

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxylate?
The IUPAC name of (3,4-dimethylphenyl) 2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxylate (CID 19648206) is (3,4-dimethylphenyl) 2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxylate.
What is the SMILES notation for (3,4-dimethylphenyl) 2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxylate?
The canonical SMILES for (3,4-dimethylphenyl) 2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxylate is Cc1cc(C)c2nc(-c3ccc(F)cc3)cc(C(=O)Oc3ccc(C)c(C)c3)c2c1.
What is the InChIKey of (3,4-dimethylphenyl) 2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxylate?
The InChIKey is BOADNZAPHSFSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO2/c1-15-11-18(4)25-22(12-15)23(14-24(28-25)19-6-8-20(27)9-7-19)26(29)30-21-10-5-16(2)17(3)13-21/h5-14H,1-4H3.
What are the key properties of (3,4-dimethylphenyl) 2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxylate?
(3,4-dimethylphenyl) 2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxylate is sourced from PubChem (CID 19648206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).