ethyl 2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate

C23H25ClFN3O3 — CID 135633587

IUPACethyl 2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)N=C(c1ccccc1O)CC(c1ccc(F)c(Cl)c1)N2
InChIInChI=1S/C23H25ClFN3O3/c1-2-31-22(30)28-11-9-23(10-12-28)26-19(15-7-8-18(25)17(24)13-15)14-20(27-23)16-5-3-4-6-21(16)29/h3-8,13,19,26,29H,2,9-12,14H2,1H3
InChIKeyLHWUDZUQOONMAK-UHFFFAOYSA-N
MW445.92 g/mol
LogP4.66
Rot. Bonds3

About ethyl 2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate

ethyl 2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (PubChem CID 135633587) has the molecular formula C23H25ClFN3O3 and a molecular weight of 445.92 g/mol. Its IUPAC name is ethyl 2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
PubChem CID135633587
Molecular FormulaC23H25ClFN3O3
Molecular Weight445.92 g/mol
Exact Mass445.16
IUPAC Nameethyl 2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)N=C(c1ccccc1O)CC(c1ccc(F)c(Cl)c1)N2
InChIInChI=1S/C23H25ClFN3O3/c1-2-31-22(30)28-11-9-23(10-12-28)26-19(15-7-8-18(25)17(24)13-15)14-20(27-23)16-5-3-4-6-21(16)29/h3-8,13,19,26,29H,2,9-12,14H2,1H3
InChIKeyLHWUDZUQOONMAK-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The IUPAC name of ethyl 2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (CID 135633587) is ethyl 2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.
What is the SMILES notation for ethyl 2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The canonical SMILES for ethyl 2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1O)CC(c1ccc(F)c(Cl)c1)N2.
What is the InChIKey of ethyl 2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The InChIKey is LHWUDZUQOONMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O3/c1-2-31-22(30)28-11-9-23(10-12-28)26-19(15-7-8-18(25)17(24)13-15)14-20(27-23)16-5-3-4-6-21(16)29/h3-8,13,19,26,29H,2,9-12,14H2,1H3.
What are the key properties of ethyl 2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
ethyl 2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-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-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is sourced from PubChem (CID 135633587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).