(6-chloro-3-pyridinyl)-(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol

C22H19Cl3N4O2 — CID 129303859

IUPAC(6-chloro-3-pyridinyl)-(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol
SMILESCC(C)Oc1c(Cl)nc2ccc(C(O)(c3ccc(Cl)nc3)c3cncn3C)cc2c1Cl
InChIInChI=1S/C22H19Cl3N4O2/c1-12(2)31-20-19(24)15-8-13(4-6-16(15)28-21(20)25)22(30,17-10-26-11-29(17)3)14-5-7-18(23)27-9-14/h4-12,30H,1-3H3
InChIKeyWFOSUOPBSURPCA-UHFFFAOYSA-N
MW477.78 g/mol
LogP5.39
Rot. Bonds5

About (6-chloro-3-pyridinyl)-(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol

(6-chloro-3-pyridinyl)-(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol (PubChem CID 129303859) has the molecular formula C22H19Cl3N4O2 and a molecular weight of 477.78 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)-(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol
PubChem CID129303859
Molecular FormulaC22H19Cl3N4O2
Molecular Weight477.78 g/mol
Exact Mass476.06
IUPAC Name(6-chloro-3-pyridinyl)-(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol
SMILESCC(C)Oc1c(Cl)nc2ccc(C(O)(c3ccc(Cl)nc3)c3cncn3C)cc2c1Cl
InChIInChI=1S/C22H19Cl3N4O2/c1-12(2)31-20-19(24)15-8-13(4-6-16(15)28-21(20)25)22(30,17-10-26-11-29(17)3)14-5-7-18(23)27-9-14/h4-12,30H,1-3H3
InChIKeyWFOSUOPBSURPCA-UHFFFAOYSA-N
XLogP5.39
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.78
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)-(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol?
The IUPAC name of (6-chloro-3-pyridinyl)-(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol (CID 129303859) is (6-chloro-3-pyridinyl)-(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for (6-chloro-3-pyridinyl)-(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for (6-chloro-3-pyridinyl)-(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol is CC(C)Oc1c(Cl)nc2ccc(C(O)(c3ccc(Cl)nc3)c3cncn3C)cc2c1Cl.
What is the InChIKey of (6-chloro-3-pyridinyl)-(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol?
The InChIKey is WFOSUOPBSURPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N4O2/c1-12(2)31-20-19(24)15-8-13(4-6-16(15)28-21(20)25)22(30,17-10-26-11-29(17)3)14-5-7-18(23)27-9-14/h4-12,30H,1-3H3.
What are the key properties of (6-chloro-3-pyridinyl)-(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol?
(6-chloro-3-pyridinyl)-(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol has a molecular weight of 477.78 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)-(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 129303859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).