3-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)benzoic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethyloxan-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;2,2,6,6-tetramethyloxan-4-amine

C55H57Cl2N7O7 — CID 157104094

IUPAC3-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)benzoic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethyloxan-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;2,2,6,6-tetramethyloxan-4-amine
SMILESCC1(C)CC(CC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)(C)O1.CC1(C)CC(N)CC(C)(C)O1.N#Cc1c(Oc2ccc(C(=O)O)cc2Cl)cccc1-c1ccnnc1
InChIInChI=1S/C28H28ClN3O3.C18H10ClN3O3.C9H19NO/c1-27(2)14-18(15-28(3,4)35-27)12-24(33)19-8-9-26(23(29)13-19)34-25-7-5-6-21(22(25)16-30)20-10-11-31-32-17-20;19-15-8-11(18(23)24)4-5-17(15)25-16-3-1-2-13(14(16)9-20)12-6-7-21-22-10-12;1-8(2)5-7(10)6-9(3,4)11-8/h5-11,13,17-18H,12,14-15H2,1-4H3;1-8,10H,(H,23,24);7H,5-6,10H2,1-4H3
InChIKeyAGCJCHAHWHWWID-UHFFFAOYSA-N
MW999.01 g/mol
LogP12.86
Rot. Bonds10

About 3-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)benzoic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethyloxan-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;2,2,6,6-tetramethyloxan-4-amine

3-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)benzoic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethyloxan-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;2,2,6,6-tetramethyloxan-4-amine (PubChem CID 157104094) has the molecular formula C55H57Cl2N7O7 and a molecular weight of 999.01 g/mol. Its IUPAC name is 3-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)benzoic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethyloxan-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;2,2,6,6-tetramethyloxan-4-amine.

Molecular Properties

Compound Name3-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)benzoic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethyloxan-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;2,2,6,6-tetramethyloxan-4-amine
PubChem CID157104094
Molecular FormulaC55H57Cl2N7O7
Molecular Weight999.01 g/mol
Exact Mass997.37
IUPAC Name3-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)benzoic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethyloxan-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;2,2,6,6-tetramethyloxan-4-amine
SMILESCC1(C)CC(CC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)(C)O1.CC1(C)CC(N)CC(C)(C)O1.N#Cc1c(Oc2ccc(C(=O)O)cc2Cl)cccc1-c1ccnnc1
InChIInChI=1S/C28H28ClN3O3.C18H10ClN3O3.C9H19NO/c1-27(2)14-18(15-28(3,4)35-27)12-24(33)19-8-9-26(23(29)13-19)34-25-7-5-6-21(22(25)16-30)20-10-11-31-32-17-20;19-15-8-11(18(23)24)4-5-17(15)25-16-3-1-2-13(14(16)9-20)12-6-7-21-22-10-12;1-8(2)5-7(10)6-9(3,4)11-8/h5-11,13,17-18H,12,14-15H2,1-4H3;1-8,10H,(H,23,24);7H,5-6,10H2,1-4H3
InChIKeyAGCJCHAHWHWWID-UHFFFAOYSA-N
XLogP12.86
TPSA216.45 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.01
LogP ≤ 512.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 3-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)benzoic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethyloxan-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;2,2,6,6-tetramethyloxan-4-amine with MolForge

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Related Compounds

2-[2-chloro-4-[2-(2,6-dimethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile
CID 158227014
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile
CID 159528984
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;1-(4-phenoxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 158271260
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile
CID 159133883
4-[3-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-2-cyanophenyl]pyridine-2-carbonitrile
CID 149195015
3-chloro-4-[2-cyano-3-(2-methoxy-4-pyridinyl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide
CID 123918769
2-(2-amino-4-pyridinyl)-6-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile;2-[4-[3-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-2-cyanophenyl]pyrazol-1-yl]acetic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(methylaminomethyl)benzonitrile;bis(2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile)
CID 159960093
3-chloro-4-[2-cyano-3-(2-piperazin-1-ylpyrimidin-5-yl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide
CID 67679497
3-chloro-4-(2-cyano-3-ethylphenoxy)-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide
CID 67679488
4-[3-(5-amino-3-pyridinyl)-2-cyanophenoxy]-3-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 67678986
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(oxolan-2-yl)benzonitrile
CID 158194580
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile
CID 158066458

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)benzoic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethyloxan-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;2,2,6,6-tetramethyloxan-4-amine?
The IUPAC name of 3-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)benzoic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethyloxan-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;2,2,6,6-tetramethyloxan-4-amine (CID 157104094) is 3-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)benzoic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethyloxan-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;2,2,6,6-tetramethyloxan-4-amine.
What is the SMILES notation for 3-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)benzoic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethyloxan-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;2,2,6,6-tetramethyloxan-4-amine?
The canonical SMILES for 3-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)benzoic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethyloxan-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;2,2,6,6-tetramethyloxan-4-amine is CC1(C)CC(CC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)(C)O1.CC1(C)CC(N)CC(C)(C)O1.N#Cc1c(Oc2ccc(C(=O)O)cc2Cl)cccc1-c1ccnnc1.
What is the InChIKey of 3-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)benzoic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethyloxan-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;2,2,6,6-tetramethyloxan-4-amine?
The InChIKey is AGCJCHAHWHWWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O3.C18H10ClN3O3.C9H19NO/c1-27(2)14-18(15-28(3,4)35-27)12-24(33)19-8-9-26(23(29)13-19)34-25-7-5-6-21(22(25)16-30)20-10-11-31-32-17-20;19-15-8-11(18(23)24)4-5-17(15)25-16-3-1-2-13(14(16)9-20)12-6-7-21-22-10-12;1-8(2)5-7(10)6-9(3,4)11-8/h5-11,13,17-18H,12,14-15H2,1-4H3;1-8,10H,(H,23,24);7H,5-6,10H2,1-4H3.
What are the key properties of 3-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)benzoic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethyloxan-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;2,2,6,6-tetramethyloxan-4-amine?
3-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)benzoic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethyloxan-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;2,2,6,6-tetramethyloxan-4-amine has a molecular weight of 999.01 g/mol, XLogP of 12.86, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)benzoic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethyloxan-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;2,2,6,6-tetramethyloxan-4-amine is sourced from PubChem (CID 157104094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).