7-[anilino-(2,4-dimethylphenyl)methyl]-2-methylquinolin-8-ol;2,2,2-trifluoroacetic acid

C27H25F3N2O3 — CID 53383539

IUPAC7-[anilino-(2,4-dimethylphenyl)methyl]-2-methylquinolin-8-ol;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(Nc2ccccc2)c2ccc3ccc(C)nc3c2O)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24N2O.C2HF3O2/c1-16-9-13-21(17(2)15-16)24(27-20-7-5-4-6-8-20)22-14-12-19-11-10-18(3)26-23(19)25(22)28;3-2(4,5)1(6)7/h4-15,24,27-28H,1-3H3;(H,6,7)
InChIKeyWQERNUJGZGNYGX-UHFFFAOYSA-N
MW482.50 g/mol
LogP6.70
Rot. Bonds4

About 7-[anilino-(2,4-dimethylphenyl)methyl]-2-methylquinolin-8-ol;2,2,2-trifluoroacetic acid

7-[anilino-(2,4-dimethylphenyl)methyl]-2-methylquinolin-8-ol;2,2,2-trifluoroacetic acid (PubChem CID 53383539) has the molecular formula C27H25F3N2O3 and a molecular weight of 482.50 g/mol. Its IUPAC name is 7-[anilino-(2,4-dimethylphenyl)methyl]-2-methylquinolin-8-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[anilino-(2,4-dimethylphenyl)methyl]-2-methylquinolin-8-ol;2,2,2-trifluoroacetic acid
PubChem CID53383539
Molecular FormulaC27H25F3N2O3
Molecular Weight482.50 g/mol
Exact Mass482.18
IUPAC Name7-[anilino-(2,4-dimethylphenyl)methyl]-2-methylquinolin-8-ol;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(Nc2ccccc2)c2ccc3ccc(C)nc3c2O)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24N2O.C2HF3O2/c1-16-9-13-21(17(2)15-16)24(27-20-7-5-4-6-8-20)22-14-12-19-11-10-18(3)26-23(19)25(22)28;3-2(4,5)1(6)7/h4-15,24,27-28H,1-3H3;(H,6,7)
InChIKeyWQERNUJGZGNYGX-UHFFFAOYSA-N
XLogP6.70
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[anilino-(2,4-dimethylphenyl)methyl]-2-methylquinolin-8-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[anilino-(2,4-dimethylphenyl)methyl]-2-methylquinolin-8-ol;2,2,2-trifluoroacetic acid (CID 53383539) is 7-[anilino-(2,4-dimethylphenyl)methyl]-2-methylquinolin-8-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[anilino-(2,4-dimethylphenyl)methyl]-2-methylquinolin-8-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[anilino-(2,4-dimethylphenyl)methyl]-2-methylquinolin-8-ol;2,2,2-trifluoroacetic acid is Cc1ccc(C(Nc2ccccc2)c2ccc3ccc(C)nc3c2O)c(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[anilino-(2,4-dimethylphenyl)methyl]-2-methylquinolin-8-ol;2,2,2-trifluoroacetic acid?
The InChIKey is WQERNUJGZGNYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O.C2HF3O2/c1-16-9-13-21(17(2)15-16)24(27-20-7-5-4-6-8-20)22-14-12-19-11-10-18(3)26-23(19)25(22)28;3-2(4,5)1(6)7/h4-15,24,27-28H,1-3H3;(H,6,7).
What are the key properties of 7-[anilino-(2,4-dimethylphenyl)methyl]-2-methylquinolin-8-ol;2,2,2-trifluoroacetic acid?
7-[anilino-(2,4-dimethylphenyl)methyl]-2-methylquinolin-8-ol;2,2,2-trifluoroacetic acid has a molecular weight of 482.50 g/mol, XLogP of 6.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[anilino-(2,4-dimethylphenyl)methyl]-2-methylquinolin-8-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53383539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).