[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol

C28H22Cl2FN3O2 — CID 118006087

IUPAC[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(F)cc1
InChIInChI=1S/C28H22Cl2FN3O2/c1-34-16-32-15-25(34)28(35,18-5-8-20(29)9-6-18)19-7-12-24-22(14-19)26(30)23(27(33-24)36-2)13-17-3-10-21(31)11-4-17/h3-12,14-16,35H,13H2,1-2H3
InChIKeyVLBSENDSSOCMKF-UHFFFAOYSA-N
MW522.41 g/mol
LogP6.30
Rot. Bonds6

About [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol

[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol (PubChem CID 118006087) has the molecular formula C28H22Cl2FN3O2 and a molecular weight of 522.41 g/mol. Its IUPAC name is [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
PubChem CID118006087
Molecular FormulaC28H22Cl2FN3O2
Molecular Weight522.41 g/mol
Exact Mass521.11
IUPAC Name[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(F)cc1
InChIInChI=1S/C28H22Cl2FN3O2/c1-34-16-32-15-25(34)28(35,18-5-8-20(29)9-6-18)19-7-12-24-22(14-19)26(30)23(27(33-24)36-2)13-17-3-10-21(31)11-4-17/h3-12,14-16,35H,13H2,1-2H3
InChIKeyVLBSENDSSOCMKF-UHFFFAOYSA-N
XLogP6.30
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.41
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The IUPAC name of [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol (CID 118006087) is [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(F)cc1.
What is the InChIKey of [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The InChIKey is VLBSENDSSOCMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2FN3O2/c1-34-16-32-15-25(34)28(35,18-5-8-20(29)9-6-18)19-7-12-24-22(14-19)26(30)23(27(33-24)36-2)13-17-3-10-21(31)11-4-17/h3-12,14-16,35H,13H2,1-2H3.
What are the key properties of [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol has a molecular weight of 522.41 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 118006087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).