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

C21H17Cl3N4O2 — CID 129303858

IUPAC(6-chloro-3-pyridinyl)-(2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol
SMILESCCOc1c(Cl)nc2ccc(C(O)(c3ccc(Cl)nc3)c3cncn3C)cc2c1Cl
InChIInChI=1S/C21H17Cl3N4O2/c1-3-30-19-18(23)14-8-12(4-6-15(14)27-20(19)24)21(29,16-10-25-11-28(16)2)13-5-7-17(22)26-9-13/h4-11,29H,3H2,1-2H3
InChIKeyPHXXBMPSSBVQFO-UHFFFAOYSA-N
MW463.75 g/mol
LogP5.01
Rot. Bonds5

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

(6-chloro-3-pyridinyl)-(2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol (PubChem CID 129303858) has the molecular formula C21H17Cl3N4O2 and a molecular weight of 463.75 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-(2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)-(2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol
PubChem CID129303858
Molecular FormulaC21H17Cl3N4O2
Molecular Weight463.75 g/mol
Exact Mass462.04
IUPAC Name(6-chloro-3-pyridinyl)-(2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol
SMILESCCOc1c(Cl)nc2ccc(C(O)(c3ccc(Cl)nc3)c3cncn3C)cc2c1Cl
InChIInChI=1S/C21H17Cl3N4O2/c1-3-30-19-18(23)14-8-12(4-6-15(14)27-20(19)24)21(29,16-10-25-11-28(16)2)13-5-7-17(22)26-9-13/h4-11,29H,3H2,1-2H3
InChIKeyPHXXBMPSSBVQFO-UHFFFAOYSA-N
XLogP5.01
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.75
LogP ≤ 55.01
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-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol?
The IUPAC name of (6-chloro-3-pyridinyl)-(2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol (CID 129303858) is (6-chloro-3-pyridinyl)-(2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for (6-chloro-3-pyridinyl)-(2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for (6-chloro-3-pyridinyl)-(2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol is CCOc1c(Cl)nc2ccc(C(O)(c3ccc(Cl)nc3)c3cncn3C)cc2c1Cl.
What is the InChIKey of (6-chloro-3-pyridinyl)-(2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol?
The InChIKey is PHXXBMPSSBVQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N4O2/c1-3-30-19-18(23)14-8-12(4-6-15(14)27-20(19)24)21(29,16-10-25-11-28(16)2)13-5-7-17(22)26-9-13/h4-11,29H,3H2,1-2H3.
What are the key properties of (6-chloro-3-pyridinyl)-(2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol?
(6-chloro-3-pyridinyl)-(2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol has a molecular weight of 463.75 g/mol, XLogP of 5.01, 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-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 129303858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).