ethyl 2-(5-chloro-2-hydroxyphenyl)-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate

C23H25ClFN3O3 — CID 53197682

IUPACethyl 2-(5-chloro-2-hydroxyphenyl)-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)N=C(c1ccc(F)cc1)CC(c1cc(Cl)ccc1O)N2
InChIInChI=1S/C23H25ClFN3O3/c1-2-31-22(30)28-11-9-23(10-12-28)26-19(15-3-6-17(25)7-4-15)14-20(27-23)18-13-16(24)5-8-21(18)29/h3-8,13,20,27,29H,2,9-12,14H2,1H3
InChIKeyIARJTKLFUICYOX-UHFFFAOYSA-N
MW445.92 g/mol
LogP4.66
Rot. Bonds3

About ethyl 2-(5-chloro-2-hydroxyphenyl)-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate

ethyl 2-(5-chloro-2-hydroxyphenyl)-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (PubChem CID 53197682) has the molecular formula C23H25ClFN3O3 and a molecular weight of 445.92 g/mol. Its IUPAC name is ethyl 2-(5-chloro-2-hydroxyphenyl)-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-2-hydroxyphenyl)-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
PubChem CID53197682
Molecular FormulaC23H25ClFN3O3
Molecular Weight445.92 g/mol
Exact Mass445.16
IUPAC Nameethyl 2-(5-chloro-2-hydroxyphenyl)-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)N=C(c1ccc(F)cc1)CC(c1cc(Cl)ccc1O)N2
InChIInChI=1S/C23H25ClFN3O3/c1-2-31-22(30)28-11-9-23(10-12-28)26-19(15-3-6-17(25)7-4-15)14-20(27-23)18-13-16(24)5-8-21(18)29/h3-8,13,20,27,29H,2,9-12,14H2,1H3
InChIKeyIARJTKLFUICYOX-UHFFFAOYSA-N
XLogP4.66
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[2,4-Bis(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
CID 45489180
4-Chloro-2-[4-(4-ethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 6624625
Ethyl 4-(3-chloro-4-fluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-1-ene-9-carboxylate
CID 135633587
1-[4-(3-Chloro-4-fluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-1-EN-9-YL]ethanone
CID 135633588
1-[2-(5-Chloro-2-hydroxyphenyl)-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-1-EN-9-YL]ethan-1-one
CID 136040645
Ethyl 2-(4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-1-ene-9-carboxylate
CID 46246096
1-[4-(5-Chloro-2-hydroxyphenyl)-2-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-1-EN-9-YL]ethan-1-one
CID 49668177
4-Chloro-2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 53197681
Ethyl 2-(5-chloro-2-hydroxyphenyl)-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-1-ene-9-carboxylate
CID 136040644
Ethyl 4-(2,5-difluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-1-ene-9-carboxylate
CID 136040657
1-[4-(5-Chloro-2-hydroxyphenyl)-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-1-en-9-yl]ethanone
CID 46246167
1-[4-(5-Chloro-2-hydroxyphenyl)-2-phenyl-1,5,9-triazaspiro[5.5]undec-1-EN-9-YL]ethan-1-one
CID 53197676

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-2-hydroxyphenyl)-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The IUPAC name of ethyl 2-(5-chloro-2-hydroxyphenyl)-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (CID 53197682) is ethyl 2-(5-chloro-2-hydroxyphenyl)-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.
What is the SMILES notation for ethyl 2-(5-chloro-2-hydroxyphenyl)-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The canonical SMILES for ethyl 2-(5-chloro-2-hydroxyphenyl)-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is CCOC(=O)N1CCC2(CC1)N=C(c1ccc(F)cc1)CC(c1cc(Cl)ccc1O)N2.
What is the InChIKey of ethyl 2-(5-chloro-2-hydroxyphenyl)-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The InChIKey is IARJTKLFUICYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O3/c1-2-31-22(30)28-11-9-23(10-12-28)26-19(15-3-6-17(25)7-4-15)14-20(27-23)18-13-16(24)5-8-21(18)29/h3-8,13,20,27,29H,2,9-12,14H2,1H3.
What are the key properties of ethyl 2-(5-chloro-2-hydroxyphenyl)-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
ethyl 2-(5-chloro-2-hydroxyphenyl)-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate has a molecular weight of 445.92 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-2-hydroxyphenyl)-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is sourced from PubChem (CID 53197682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).