2-[3,5-dichloro-4-[(6-chloro-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]ethanol

C16H17Cl3N2O — CID 89028472

IUPAC2-[3,5-dichloro-4-[(6-chloro-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]ethanol
SMILESCC(C)c1cc(Cc2c(Cl)cc(CCO)cc2Cl)nnc1Cl
InChIInChI=1S/C16H17Cl3N2O/c1-9(2)12-7-11(20-21-16(12)19)8-13-14(17)5-10(3-4-22)6-15(13)18/h5-7,9,22H,3-4,8H2,1-2H3
InChIKeyPUYBHVATWBOUCS-UHFFFAOYSA-N
MW359.68 g/mol
LogP4.69
Rot. Bonds5

About 2-[3,5-dichloro-4-[(6-chloro-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]ethanol

2-[3,5-dichloro-4-[(6-chloro-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]ethanol (PubChem CID 89028472) has the molecular formula C16H17Cl3N2O and a molecular weight of 359.68 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-chloro-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]ethanol.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(6-chloro-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]ethanol
PubChem CID89028472
Molecular FormulaC16H17Cl3N2O
Molecular Weight359.68 g/mol
Exact Mass358.04
IUPAC Name2-[3,5-dichloro-4-[(6-chloro-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]ethanol
SMILESCC(C)c1cc(Cc2c(Cl)cc(CCO)cc2Cl)nnc1Cl
InChIInChI=1S/C16H17Cl3N2O/c1-9(2)12-7-11(20-21-16(12)19)8-13-14(17)5-10(3-4-22)6-15(13)18/h5-7,9,22H,3-4,8H2,1-2H3
InChIKeyPUYBHVATWBOUCS-UHFFFAOYSA-N
XLogP4.69
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.68
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(6-chloro-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]ethanol?
The IUPAC name of 2-[3,5-dichloro-4-[(6-chloro-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]ethanol (CID 89028472) is 2-[3,5-dichloro-4-[(6-chloro-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]ethanol.
What is the SMILES notation for 2-[3,5-dichloro-4-[(6-chloro-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]ethanol?
The canonical SMILES for 2-[3,5-dichloro-4-[(6-chloro-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]ethanol is CC(C)c1cc(Cc2c(Cl)cc(CCO)cc2Cl)nnc1Cl.
What is the InChIKey of 2-[3,5-dichloro-4-[(6-chloro-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]ethanol?
The InChIKey is PUYBHVATWBOUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl3N2O/c1-9(2)12-7-11(20-21-16(12)19)8-13-14(17)5-10(3-4-22)6-15(13)18/h5-7,9,22H,3-4,8H2,1-2H3.
What are the key properties of 2-[3,5-dichloro-4-[(6-chloro-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]ethanol?
2-[3,5-dichloro-4-[(6-chloro-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]ethanol has a molecular weight of 359.68 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(6-chloro-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]ethanol is sourced from PubChem (CID 89028472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).