2-[[4-[[4-(3,4-dichlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid

C26H26Cl2N2O4 — CID 46834722

IUPAC2-[[4-[[4-(3,4-dichlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(Cn2nc(-c3ccccc3)c(-c3ccc(Cl)c(Cl)c3)cc2=O)CC1
InChIInChI=1S/C26H26Cl2N2O4/c27-22-11-10-20(12-23(22)28)21-13-24(31)30(29-26(21)19-4-2-1-3-5-19)14-17-6-8-18(9-7-17)15-34-16-25(32)33/h1-5,10-13,17-18H,6-9,14-16H2,(H,32,33)
InChIKeyTTZGYZGHSSTCOU-UHFFFAOYSA-N
MW501.41 g/mol
LogP5.79
Rot. Bonds8

About 2-[[4-[[4-(3,4-dichlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid

2-[[4-[[4-(3,4-dichlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 46834722) has the molecular formula C26H26Cl2N2O4 and a molecular weight of 501.41 g/mol. Its IUPAC name is 2-[[4-[[4-(3,4-dichlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[4-(3,4-dichlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID46834722
Molecular FormulaC26H26Cl2N2O4
Molecular Weight501.41 g/mol
Exact Mass500.13
IUPAC Name2-[[4-[[4-(3,4-dichlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(Cn2nc(-c3ccccc3)c(-c3ccc(Cl)c(Cl)c3)cc2=O)CC1
InChIInChI=1S/C26H26Cl2N2O4/c27-22-11-10-20(12-23(22)28)21-13-24(31)30(29-26(21)19-4-2-1-3-5-19)14-17-6-8-18(9-7-17)15-34-16-25(32)33/h1-5,10-13,17-18H,6-9,14-16H2,(H,32,33)
InChIKeyTTZGYZGHSSTCOU-UHFFFAOYSA-N
XLogP5.79
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.41
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[4-(3,4-dichlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid with MolForge

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Related Compounds

2-(((1s,4s,)-4-((4-(3-chloro-2-fluorophenyl)-6-oxo-3-phenylpyridazin-1(6H)-yl)methyl)cyclohexyl) methoxy)acetic acid
CID 46834725
2-(((1s,4s)-4-((5-(3-chlorophenyl)-3-oxo-6-phenyl-1,2,4-triazin-2(3H)-yl)methyl)cyclohexyl) methoxy)acetic acid
CID 46831276
2-[[4-[[3-(4-Fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 46830690
2-[[4-[[3-(3-Fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 46830691
2-[[4-[[4-(3-Fluorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 46831274
2-[[4-[[3-(4-Chloro-3-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 46833589
2-[[4-[[3-(4-Chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 46833878
2-[[4-[[3-(2-Fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 46834440
2-[[4-[[4-(3-Chloro-4-fluorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 46834724
2-[[4-[[4-(5-Chloro-2-fluorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 46834726
2-[[4-[[4-(4-Fluorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 58459047
2-[[1-[[3-(4-Chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
CID 67421679

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(3,4-dichlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[4-(3,4-dichlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 46834722) is 2-[[4-[[4-(3,4-dichlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[4-(3,4-dichlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[4-(3,4-dichlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid is O=C(O)COCC1CCC(Cn2nc(-c3ccccc3)c(-c3ccc(Cl)c(Cl)c3)cc2=O)CC1.
What is the InChIKey of 2-[[4-[[4-(3,4-dichlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is TTZGYZGHSSTCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O4/c27-22-11-10-20(12-23(22)28)21-13-24(31)30(29-26(21)19-4-2-1-3-5-19)14-17-6-8-18(9-7-17)15-34-16-25(32)33/h1-5,10-13,17-18H,6-9,14-16H2,(H,32,33).
What are the key properties of 2-[[4-[[4-(3,4-dichlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[4-(3,4-dichlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 501.41 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(3,4-dichlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 46834722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).