(4-cyano-3-fluorophenyl) 4-(6-hexylpyridazin-3-yl)benzoate;4-(6-heptylpyridazin-3-yl)benzoic acid

C42H44FN5O4 — CID 160641994

IUPAC(4-cyano-3-fluorophenyl) 4-(6-hexylpyridazin-3-yl)benzoate;4-(6-heptylpyridazin-3-yl)benzoic acid
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)nn1.CCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)nn1
InChIInChI=1S/C24H22FN3O2.C18H22N2O2/c1-2-3-4-5-6-20-12-14-23(28-27-20)17-7-9-18(10-8-17)24(29)30-21-13-11-19(16-26)22(25)15-21;1-2-3-4-5-6-7-16-12-13-17(20-19-16)14-8-10-15(11-9-14)18(21)22/h7-15H,2-6H2,1H3;8-13H,2-7H2,1H3,(H,21,22)
InChIKeyRJHLDMPHVNSSRY-UHFFFAOYSA-N
MW701.84 g/mol
LogP9.85
Rot. Bonds16

About (4-cyano-3-fluorophenyl) 4-(6-hexylpyridazin-3-yl)benzoate;4-(6-heptylpyridazin-3-yl)benzoic acid

(4-cyano-3-fluorophenyl) 4-(6-hexylpyridazin-3-yl)benzoate;4-(6-heptylpyridazin-3-yl)benzoic acid (PubChem CID 160641994) has the molecular formula C42H44FN5O4 and a molecular weight of 701.84 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-(6-hexylpyridazin-3-yl)benzoate;4-(6-heptylpyridazin-3-yl)benzoic acid.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 4-(6-hexylpyridazin-3-yl)benzoate;4-(6-heptylpyridazin-3-yl)benzoic acid
PubChem CID160641994
Molecular FormulaC42H44FN5O4
Molecular Weight701.84 g/mol
Exact Mass701.34
IUPAC Name(4-cyano-3-fluorophenyl) 4-(6-hexylpyridazin-3-yl)benzoate;4-(6-heptylpyridazin-3-yl)benzoic acid
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)nn1.CCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)nn1
InChIInChI=1S/C24H22FN3O2.C18H22N2O2/c1-2-3-4-5-6-20-12-14-23(28-27-20)17-7-9-18(10-8-17)24(29)30-21-13-11-19(16-26)22(25)15-21;1-2-3-4-5-6-7-16-12-13-17(20-19-16)14-8-10-15(11-9-14)18(21)22/h7-15H,2-6H2,1H3;8-13H,2-7H2,1H3,(H,21,22)
InChIKeyRJHLDMPHVNSSRY-UHFFFAOYSA-N
XLogP9.85
TPSA138.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.84
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate
CID 54348314
(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate
CID 54393780
(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54147544
(4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
CID 18993858
(4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate
CID 90209311
(4-cyano-3-fluorophenyl) 4-[3-(2-nonylcyclohexyl)propoxy]benzoate
CID 67884566
[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 102413899
(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
CID 20625434
(4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane
CID 158281240
[2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
CID 101239592
(4-cyano-3-fluorophenyl) [5-(4-pentylphenyl)pyrimidin-2-yl] carbonate
CID 70350397
(4-cyano-3,5-difluorophenyl) 4-pentylbenzoate;dichloromethane;2,6-difluoro-4-hydroxybenzonitrile;4-pentylbenzoic acid
CID 159222855

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 4-(6-hexylpyridazin-3-yl)benzoate;4-(6-heptylpyridazin-3-yl)benzoic acid?
The IUPAC name of (4-cyano-3-fluorophenyl) 4-(6-hexylpyridazin-3-yl)benzoate;4-(6-heptylpyridazin-3-yl)benzoic acid (CID 160641994) is (4-cyano-3-fluorophenyl) 4-(6-hexylpyridazin-3-yl)benzoate;4-(6-heptylpyridazin-3-yl)benzoic acid.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-(6-hexylpyridazin-3-yl)benzoate;4-(6-heptylpyridazin-3-yl)benzoic acid?
The canonical SMILES for (4-cyano-3-fluorophenyl) 4-(6-hexylpyridazin-3-yl)benzoate;4-(6-heptylpyridazin-3-yl)benzoic acid is CCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)nn1.CCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)nn1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 4-(6-hexylpyridazin-3-yl)benzoate;4-(6-heptylpyridazin-3-yl)benzoic acid?
The InChIKey is RJHLDMPHVNSSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2.C18H22N2O2/c1-2-3-4-5-6-20-12-14-23(28-27-20)17-7-9-18(10-8-17)24(29)30-21-13-11-19(16-26)22(25)15-21;1-2-3-4-5-6-7-16-12-13-17(20-19-16)14-8-10-15(11-9-14)18(21)22/h7-15H,2-6H2,1H3;8-13H,2-7H2,1H3,(H,21,22).
What are the key properties of (4-cyano-3-fluorophenyl) 4-(6-hexylpyridazin-3-yl)benzoate;4-(6-heptylpyridazin-3-yl)benzoic acid?
(4-cyano-3-fluorophenyl) 4-(6-hexylpyridazin-3-yl)benzoate;4-(6-heptylpyridazin-3-yl)benzoic acid has a molecular weight of 701.84 g/mol, XLogP of 9.85, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 4-(6-hexylpyridazin-3-yl)benzoate;4-(6-heptylpyridazin-3-yl)benzoic acid is sourced from PubChem (CID 160641994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).