3-chloro-6-(2,6-dichloro-4-iodophenoxy)-4-[3-[(2R)-oxan-2-yl]oxypropyl]pyridazine

C18H18Cl3IN2O3 — CID 166706672

IUPAC3-chloro-6-(2,6-dichloro-4-iodophenoxy)-4-[3-[(2R)-oxan-2-yl]oxypropyl]pyridazine
SMILESClc1cc(I)cc(Cl)c1Oc1cc(CCCO[C@@H]2CCCCO2)c(Cl)nn1
InChIInChI=1S/C18H18Cl3IN2O3/c19-13-9-12(22)10-14(20)17(13)27-15-8-11(18(21)24-23-15)4-3-7-26-16-5-1-2-6-25-16/h8-10,16H,1-7H2/t16-/m1/s1
InChIKeyJSLYTRWRFWVRLV-MRXNPFEDSA-N
MW543.62 g/mol
LogP6.31
Rot. Bonds7

About 3-chloro-6-(2,6-dichloro-4-iodophenoxy)-4-[3-[(2R)-oxan-2-yl]oxypropyl]pyridazine

3-chloro-6-(2,6-dichloro-4-iodophenoxy)-4-[3-[(2R)-oxan-2-yl]oxypropyl]pyridazine (PubChem CID 166706672) has the molecular formula C18H18Cl3IN2O3 and a molecular weight of 543.62 g/mol. Its IUPAC name is 3-chloro-6-(2,6-dichloro-4-iodophenoxy)-4-[3-[(2R)-oxan-2-yl]oxypropyl]pyridazine.

Molecular Properties

Compound Name3-chloro-6-(2,6-dichloro-4-iodophenoxy)-4-[3-[(2R)-oxan-2-yl]oxypropyl]pyridazine
PubChem CID166706672
Molecular FormulaC18H18Cl3IN2O3
Molecular Weight543.62 g/mol
Exact Mass541.94
IUPAC Name3-chloro-6-(2,6-dichloro-4-iodophenoxy)-4-[3-[(2R)-oxan-2-yl]oxypropyl]pyridazine
SMILESClc1cc(I)cc(Cl)c1Oc1cc(CCCO[C@@H]2CCCCO2)c(Cl)nn1
InChIInChI=1S/C18H18Cl3IN2O3/c19-13-9-12(22)10-14(20)17(13)27-15-8-11(18(21)24-23-15)4-3-7-26-16-5-1-2-6-25-16/h8-10,16H,1-7H2/t16-/m1/s1
InChIKeyJSLYTRWRFWVRLV-MRXNPFEDSA-N
XLogP6.31
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-chloro-6-(2,6-dichloro-4-iodophenoxy)-4-[3-[(2R)-oxan-2-yl]oxypropyl]pyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-chlorophenyl)-6-[3-(oxan-2-yloxy)propyl]pyrimidine
CID 67397995
2-[4-[(3,4-dichlorophenyl)methylsulfanyl]butoxy]oxane
CID 2794924
2-[3-(3,4-dichlorophenyl)butoxy]oxane
CID 57302396
(2S)-2-(3-chloropropoxy)oxane
CID 36690971
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
2-[7-(oxan-2-yloxy)heptyl]cyclohex-2-en-1-one
CID 57214716
2-(12-chlorododecoxy)oxane
CID 14014573
2-(18-iodooctadecoxy)oxane
CID 86124950
2-chloro-4-[2-(oxan-2-yloxy)ethyl]phenol
CID 69449644
2-(2-chloroethoxy)oxepane
CID 24977653
4-[6-[(2S)-oxan-2-yl]oxyhexyl]pyridine
CID 129363636
4-[6-[(2R)-oxan-2-yl]oxyhexyl]pyridine
CID 129363635

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(2,6-dichloro-4-iodophenoxy)-4-[3-[(2R)-oxan-2-yl]oxypropyl]pyridazine?
The IUPAC name of 3-chloro-6-(2,6-dichloro-4-iodophenoxy)-4-[3-[(2R)-oxan-2-yl]oxypropyl]pyridazine (CID 166706672) is 3-chloro-6-(2,6-dichloro-4-iodophenoxy)-4-[3-[(2R)-oxan-2-yl]oxypropyl]pyridazine.
What is the SMILES notation for 3-chloro-6-(2,6-dichloro-4-iodophenoxy)-4-[3-[(2R)-oxan-2-yl]oxypropyl]pyridazine?
The canonical SMILES for 3-chloro-6-(2,6-dichloro-4-iodophenoxy)-4-[3-[(2R)-oxan-2-yl]oxypropyl]pyridazine is Clc1cc(I)cc(Cl)c1Oc1cc(CCCO[C@@H]2CCCCO2)c(Cl)nn1.
What is the InChIKey of 3-chloro-6-(2,6-dichloro-4-iodophenoxy)-4-[3-[(2R)-oxan-2-yl]oxypropyl]pyridazine?
The InChIKey is JSLYTRWRFWVRLV-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18Cl3IN2O3/c19-13-9-12(22)10-14(20)17(13)27-15-8-11(18(21)24-23-15)4-3-7-26-16-5-1-2-6-25-16/h8-10,16H,1-7H2/t16-/m1/s1.
What are the key properties of 3-chloro-6-(2,6-dichloro-4-iodophenoxy)-4-[3-[(2R)-oxan-2-yl]oxypropyl]pyridazine?
3-chloro-6-(2,6-dichloro-4-iodophenoxy)-4-[3-[(2R)-oxan-2-yl]oxypropyl]pyridazine has a molecular weight of 543.62 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(2,6-dichloro-4-iodophenoxy)-4-[3-[(2R)-oxan-2-yl]oxypropyl]pyridazine is sourced from PubChem (CID 166706672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).