3-chloro-6-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]pyridazine

C27H26ClN3O — CID 59416741

IUPAC3-chloro-6-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]pyridazine
SMILESCC(C)C(C)(c1ccc(OCc2ccccn2)cc1)c1ccc(-c2ccc(Cl)nn2)cc1
InChIInChI=1S/C27H26ClN3O/c1-19(2)27(3,21-9-7-20(8-10-21)25-15-16-26(28)31-30-25)22-11-13-24(14-12-22)32-18-23-6-4-5-17-29-23/h4-17,19H,18H2,1-3H3
InChIKeyLHEJVTHPBIFNTA-UHFFFAOYSA-N
MW443.98 g/mol
LogP6.73
Rot. Bonds7

About 3-chloro-6-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]pyridazine

3-chloro-6-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]pyridazine (PubChem CID 59416741) has the molecular formula C27H26ClN3O and a molecular weight of 443.98 g/mol. Its IUPAC name is 3-chloro-6-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]pyridazine.

Molecular Properties

Compound Name3-chloro-6-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]pyridazine
PubChem CID59416741
Molecular FormulaC27H26ClN3O
Molecular Weight443.98 g/mol
Exact Mass443.18
IUPAC Name3-chloro-6-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]pyridazine
SMILESCC(C)C(C)(c1ccc(OCc2ccccn2)cc1)c1ccc(-c2ccc(Cl)nn2)cc1
InChIInChI=1S/C27H26ClN3O/c1-19(2)27(3,21-9-7-20(8-10-21)25-15-16-26(28)31-30-25)22-11-13-24(14-12-22)32-18-23-6-4-5-17-29-23/h4-17,19H,18H2,1-3H3
InChIKeyLHEJVTHPBIFNTA-UHFFFAOYSA-N
XLogP6.73
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[3-methyl-2-[4-(1-propan-2-yltetrazol-5-yl)phenyl]butan-2-yl]phenoxy]methyl]pyridine
CID 11611957
2-[3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]propan-2-amine
CID 59416726
3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 59416652
6-[4-[2,2-dimethyl-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl]phenyl]pyridazin-3-amine
CID 68718460
2-[[4-[3,3-dimethyl-2-[4-(1-propan-2-yltetrazol-5-yl)phenyl]butan-2-yl]phenoxy]methyl]pyridine
CID 11547016
2-[6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol
CID 24758850
3-methoxy-6-[4-[1-[4-(pyridin-2-ylmethoxy)phenyl]cyclobutyl]phenyl]pyridazine
CID 66864843
2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid
CID 91416861
5-[4-[3,3-dimethyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-1,3,4-oxadiazol-2-amine
CID 11711628
(1R)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethanamine
CID 30121102
1-methyl-3-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]indole-6-carboxylic acid
CID 71666862
N-(4-hydroxy-2,2-dimethylpentyl)-4-(pyridin-2-ylmethoxy)benzamide
CID 111480307

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]pyridazine?
The IUPAC name of 3-chloro-6-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]pyridazine (CID 59416741) is 3-chloro-6-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]pyridazine.
What is the SMILES notation for 3-chloro-6-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]pyridazine?
The canonical SMILES for 3-chloro-6-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]pyridazine is CC(C)C(C)(c1ccc(OCc2ccccn2)cc1)c1ccc(-c2ccc(Cl)nn2)cc1.
What is the InChIKey of 3-chloro-6-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]pyridazine?
The InChIKey is LHEJVTHPBIFNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O/c1-19(2)27(3,21-9-7-20(8-10-21)25-15-16-26(28)31-30-25)22-11-13-24(14-12-22)32-18-23-6-4-5-17-29-23/h4-17,19H,18H2,1-3H3.
What are the key properties of 3-chloro-6-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]pyridazine?
3-chloro-6-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]pyridazine has a molecular weight of 443.98 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]pyridazine is sourced from PubChem (CID 59416741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).