7-[(4-fluorophenyl)-(2,4,5-trichloroanilino)methyl]-2-methylquinolin-8-ol

C23H16Cl3FN2O — CID 19233032

IUPAC7-[(4-fluorophenyl)-(2,4,5-trichloroanilino)methyl]-2-methylquinolin-8-ol
SMILESCc1ccc2ccc(C(Nc3cc(Cl)c(Cl)cc3Cl)c3ccc(F)cc3)c(O)c2n1
InChIInChI=1S/C23H16Cl3FN2O/c1-12-2-3-14-6-9-16(23(30)22(14)28-12)21(13-4-7-15(27)8-5-13)29-20-11-18(25)17(24)10-19(20)26/h2-11,21,29-30H,1H3
InChIKeyDCUCVYCWOXBAOJ-UHFFFAOYSA-N
MW461.75 g/mol
LogP7.55
Rot. Bonds4

About 7-[(4-fluorophenyl)-(2,4,5-trichloroanilino)methyl]-2-methylquinolin-8-ol

7-[(4-fluorophenyl)-(2,4,5-trichloroanilino)methyl]-2-methylquinolin-8-ol (PubChem CID 19233032) has the molecular formula C23H16Cl3FN2O and a molecular weight of 461.75 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)-(2,4,5-trichloroanilino)methyl]-2-methylquinolin-8-ol.

Molecular Properties

Compound Name7-[(4-fluorophenyl)-(2,4,5-trichloroanilino)methyl]-2-methylquinolin-8-ol
PubChem CID19233032
Molecular FormulaC23H16Cl3FN2O
Molecular Weight461.75 g/mol
Exact Mass460.03
IUPAC Name7-[(4-fluorophenyl)-(2,4,5-trichloroanilino)methyl]-2-methylquinolin-8-ol
SMILESCc1ccc2ccc(C(Nc3cc(Cl)c(Cl)cc3Cl)c3ccc(F)cc3)c(O)c2n1
InChIInChI=1S/C23H16Cl3FN2O/c1-12-2-3-14-6-9-16(23(30)22(14)28-12)21(13-4-7-15(27)8-5-13)29-20-11-18(25)17(24)10-19(20)26/h2-11,21,29-30H,1H3
InChIKeyDCUCVYCWOXBAOJ-UHFFFAOYSA-N
XLogP7.55
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.75
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)-(2,4,5-trichloroanilino)methyl]-2-methylquinolin-8-ol?
The IUPAC name of 7-[(4-fluorophenyl)-(2,4,5-trichloroanilino)methyl]-2-methylquinolin-8-ol (CID 19233032) is 7-[(4-fluorophenyl)-(2,4,5-trichloroanilino)methyl]-2-methylquinolin-8-ol.
What is the SMILES notation for 7-[(4-fluorophenyl)-(2,4,5-trichloroanilino)methyl]-2-methylquinolin-8-ol?
The canonical SMILES for 7-[(4-fluorophenyl)-(2,4,5-trichloroanilino)methyl]-2-methylquinolin-8-ol is Cc1ccc2ccc(C(Nc3cc(Cl)c(Cl)cc3Cl)c3ccc(F)cc3)c(O)c2n1.
What is the InChIKey of 7-[(4-fluorophenyl)-(2,4,5-trichloroanilino)methyl]-2-methylquinolin-8-ol?
The InChIKey is DCUCVYCWOXBAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl3FN2O/c1-12-2-3-14-6-9-16(23(30)22(14)28-12)21(13-4-7-15(27)8-5-13)29-20-11-18(25)17(24)10-19(20)26/h2-11,21,29-30H,1H3.
What are the key properties of 7-[(4-fluorophenyl)-(2,4,5-trichloroanilino)methyl]-2-methylquinolin-8-ol?
7-[(4-fluorophenyl)-(2,4,5-trichloroanilino)methyl]-2-methylquinolin-8-ol has a molecular weight of 461.75 g/mol, XLogP of 7.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)-(2,4,5-trichloroanilino)methyl]-2-methylquinolin-8-ol is sourced from PubChem (CID 19233032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).