ethyl 3-[4-(3-chlorophenyl)cyclohexyl]oxy-6-phenylpyridazine-4-carboxylate

C25H25ClN2O3 — CID 70296527

IUPACethyl 3-[4-(3-chlorophenyl)cyclohexyl]oxy-6-phenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)nnc1OC1CCC(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H25ClN2O3/c1-2-30-25(29)22-16-23(18-7-4-3-5-8-18)27-28-24(22)31-21-13-11-17(12-14-21)19-9-6-10-20(26)15-19/h3-10,15-17,21H,2,11-14H2,1H3
InChIKeyGHLDJKIHYKRDQK-UHFFFAOYSA-N
MW436.94 g/mol
LogP6.08
Rot. Bonds6

About ethyl 3-[4-(3-chlorophenyl)cyclohexyl]oxy-6-phenylpyridazine-4-carboxylate

ethyl 3-[4-(3-chlorophenyl)cyclohexyl]oxy-6-phenylpyridazine-4-carboxylate (PubChem CID 70296527) has the molecular formula C25H25ClN2O3 and a molecular weight of 436.94 g/mol. Its IUPAC name is ethyl 3-[4-(3-chlorophenyl)cyclohexyl]oxy-6-phenylpyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(3-chlorophenyl)cyclohexyl]oxy-6-phenylpyridazine-4-carboxylate
PubChem CID70296527
Molecular FormulaC25H25ClN2O3
Molecular Weight436.94 g/mol
Exact Mass436.16
IUPAC Nameethyl 3-[4-(3-chlorophenyl)cyclohexyl]oxy-6-phenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)nnc1OC1CCC(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H25ClN2O3/c1-2-30-25(29)22-16-23(18-7-4-3-5-8-18)27-28-24(22)31-21-13-11-17(12-14-21)19-9-6-10-20(26)15-19/h3-10,15-17,21H,2,11-14H2,1H3
InChIKeyGHLDJKIHYKRDQK-UHFFFAOYSA-N
XLogP6.08
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-chloro-6-(3-chlorophenyl)pyridazine-4-carboxylate
CID 121205199
ethyl 4-[4-(3,5-dichlorophenyl)cyclohexyl]oxy-1H-triazole-5-carboxylate
CID 155422828
ethyl 4-(3-chlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3787976
ethyl (1S,2R,3R)-2-(3-chlorophenyl)-3-(2-cyclopropyl-4-pyridinyl)cyclopropane-1-carboxylate
CID 86721170
ethyl 2-cyclopropyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 102028571
ethyl 6-(3-chlorophenyl)-2-methylpyridine-3-carboxylate
CID 112561955
ethyl 6-(3-chlorophenyl)-2-propan-2-ylpyridine-3-carboxylate
CID 116533326
ethyl 2-cyclopropyl-6-(3-methylphenyl)pyridine-3-carboxylate
CID 116533555
ethyl 5-chloro-2-cyclopropylpyridine-3-carboxylate
CID 112694248
diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 71739309
ethyl 2-(3-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylate
CID 102973010
ethane;ethyl 4-chloro-6-phenylpyridine-2-carboxylate
CID 143874733

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(3-chlorophenyl)cyclohexyl]oxy-6-phenylpyridazine-4-carboxylate?
The IUPAC name of ethyl 3-[4-(3-chlorophenyl)cyclohexyl]oxy-6-phenylpyridazine-4-carboxylate (CID 70296527) is ethyl 3-[4-(3-chlorophenyl)cyclohexyl]oxy-6-phenylpyridazine-4-carboxylate.
What is the SMILES notation for ethyl 3-[4-(3-chlorophenyl)cyclohexyl]oxy-6-phenylpyridazine-4-carboxylate?
The canonical SMILES for ethyl 3-[4-(3-chlorophenyl)cyclohexyl]oxy-6-phenylpyridazine-4-carboxylate is CCOC(=O)c1cc(-c2ccccc2)nnc1OC1CCC(c2cccc(Cl)c2)CC1.
What is the InChIKey of ethyl 3-[4-(3-chlorophenyl)cyclohexyl]oxy-6-phenylpyridazine-4-carboxylate?
The InChIKey is GHLDJKIHYKRDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O3/c1-2-30-25(29)22-16-23(18-7-4-3-5-8-18)27-28-24(22)31-21-13-11-17(12-14-21)19-9-6-10-20(26)15-19/h3-10,15-17,21H,2,11-14H2,1H3.
What are the key properties of ethyl 3-[4-(3-chlorophenyl)cyclohexyl]oxy-6-phenylpyridazine-4-carboxylate?
ethyl 3-[4-(3-chlorophenyl)cyclohexyl]oxy-6-phenylpyridazine-4-carboxylate has a molecular weight of 436.94 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(3-chlorophenyl)cyclohexyl]oxy-6-phenylpyridazine-4-carboxylate is sourced from PubChem (CID 70296527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).