prop-2-enyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate

C27H25Cl2FN2O6 — CID 90434524

IUPACprop-2-enyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate
SMILESC=CCOC(=O)/C=C(\COc1ccccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl)OC
InChIInChI=1S/C27H25Cl2FN2O6/c1-3-12-36-24(33)13-17(35-2)16-37-21-8-4-5-9-22(21)38-23-14-18(20(30)15-19(23)28)25-26(29)31-10-6-7-11-32(31)27(25)34/h3-5,8-9,13-15H,1,6-7,10-12,16H2,2H3/b17-13+
InChIKeyWVFGTJVXFGWINI-GHRIWEEISA-N
MW563.41 g/mol
LogP5.99
Rot. Bonds10

About prop-2-enyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate

prop-2-enyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate (PubChem CID 90434524) has the molecular formula C27H25Cl2FN2O6 and a molecular weight of 563.41 g/mol. Its IUPAC name is prop-2-enyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate
PubChem CID90434524
Molecular FormulaC27H25Cl2FN2O6
Molecular Weight563.41 g/mol
Exact Mass562.11
IUPAC Nameprop-2-enyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate
SMILESC=CCOC(=O)/C=C(\COc1ccccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl)OC
InChIInChI=1S/C27H25Cl2FN2O6/c1-3-12-36-24(33)13-17(35-2)16-37-21-8-4-5-9-22(21)38-23-14-18(20(30)15-19(23)28)25-26(29)31-10-6-7-11-32(31)27(25)34/h3-5,8-9,13-15H,1,6-7,10-12,16H2,2H3/b17-13+
InChIKeyWVFGTJVXFGWINI-GHRIWEEISA-N
XLogP5.99
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.41
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate?
The IUPAC name of prop-2-enyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate (CID 90434524) is prop-2-enyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate?
The canonical SMILES for prop-2-enyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate is C=CCOC(=O)/C=C(\COc1ccccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl)OC.
What is the InChIKey of prop-2-enyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate?
The InChIKey is WVFGTJVXFGWINI-GHRIWEEISA-N. The full InChI is InChI=1S/C27H25Cl2FN2O6/c1-3-12-36-24(33)13-17(35-2)16-37-21-8-4-5-9-22(21)38-23-14-18(20(30)15-19(23)28)25-26(29)31-10-6-7-11-32(31)27(25)34/h3-5,8-9,13-15H,1,6-7,10-12,16H2,2H3/b17-13+.
What are the key properties of prop-2-enyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate?
prop-2-enyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate has a molecular weight of 563.41 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate is sourced from PubChem (CID 90434524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).