ethyl 4-[4-[2-[(2,4-dichlorophenyl)methyl]-3-ethoxy-3-oxopropanoyl]triazol-1-yl]benzoate

C23H21Cl2N3O5 — CID 3801688

IUPACethyl 4-[4-[2-[(2,4-dichlorophenyl)methyl]-3-ethoxy-3-oxopropanoyl]triazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C(=O)C(Cc3ccc(Cl)cc3Cl)C(=O)OCC)nn2)cc1
InChIInChI=1S/C23H21Cl2N3O5/c1-3-32-22(30)14-6-9-17(10-7-14)28-13-20(26-27-28)21(29)18(23(31)33-4-2)11-15-5-8-16(24)12-19(15)25/h5-10,12-13,18H,3-4,11H2,1-2H3
InChIKeySABIAJQQXQARDD-UHFFFAOYSA-N
MW490.34 g/mol
LogP4.36
Rot. Bonds9

About ethyl 4-[4-[2-[(2,4-dichlorophenyl)methyl]-3-ethoxy-3-oxopropanoyl]triazol-1-yl]benzoate

ethyl 4-[4-[2-[(2,4-dichlorophenyl)methyl]-3-ethoxy-3-oxopropanoyl]triazol-1-yl]benzoate (PubChem CID 3801688) has the molecular formula C23H21Cl2N3O5 and a molecular weight of 490.34 g/mol. Its IUPAC name is ethyl 4-[4-[2-[(2,4-dichlorophenyl)methyl]-3-ethoxy-3-oxopropanoyl]triazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-[(2,4-dichlorophenyl)methyl]-3-ethoxy-3-oxopropanoyl]triazol-1-yl]benzoate
PubChem CID3801688
Molecular FormulaC23H21Cl2N3O5
Molecular Weight490.34 g/mol
Exact Mass489.09
IUPAC Nameethyl 4-[4-[2-[(2,4-dichlorophenyl)methyl]-3-ethoxy-3-oxopropanoyl]triazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C(=O)C(Cc3ccc(Cl)cc3Cl)C(=O)OCC)nn2)cc1
InChIInChI=1S/C23H21Cl2N3O5/c1-3-32-22(30)14-6-9-17(10-7-14)28-13-20(26-27-28)21(29)18(23(31)33-4-2)11-15-5-8-16(24)12-19(15)25/h5-10,12-13,18H,3-4,11H2,1-2H3
InChIKeySABIAJQQXQARDD-UHFFFAOYSA-N
XLogP4.36
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.34
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241367
ethyl 1-(4-methoxycarbonylphenyl)triazole-4-carboxylate
CID 122241318
(2S)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 40553466
ethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate
CID 122241259
ethyl 4-[4-(4-imidazol-1-ylbenzoyl)triazol-1-yl]benzoate
CID 1489100
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2571261
ethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate
CID 122241254
[1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dichlorobenzoate
CID 1475816
diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate
CID 15707363
methyl 4-chloro-3-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]benzoate
CID 99587320
propyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate
CID 82195646
methyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate
CID 138755721

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-[(2,4-dichlorophenyl)methyl]-3-ethoxy-3-oxopropanoyl]triazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[2-[(2,4-dichlorophenyl)methyl]-3-ethoxy-3-oxopropanoyl]triazol-1-yl]benzoate (CID 3801688) is ethyl 4-[4-[2-[(2,4-dichlorophenyl)methyl]-3-ethoxy-3-oxopropanoyl]triazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[2-[(2,4-dichlorophenyl)methyl]-3-ethoxy-3-oxopropanoyl]triazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[2-[(2,4-dichlorophenyl)methyl]-3-ethoxy-3-oxopropanoyl]triazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2cc(C(=O)C(Cc3ccc(Cl)cc3Cl)C(=O)OCC)nn2)cc1.
What is the InChIKey of ethyl 4-[4-[2-[(2,4-dichlorophenyl)methyl]-3-ethoxy-3-oxopropanoyl]triazol-1-yl]benzoate?
The InChIKey is SABIAJQQXQARDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O5/c1-3-32-22(30)14-6-9-17(10-7-14)28-13-20(26-27-28)21(29)18(23(31)33-4-2)11-15-5-8-16(24)12-19(15)25/h5-10,12-13,18H,3-4,11H2,1-2H3.
What are the key properties of ethyl 4-[4-[2-[(2,4-dichlorophenyl)methyl]-3-ethoxy-3-oxopropanoyl]triazol-1-yl]benzoate?
ethyl 4-[4-[2-[(2,4-dichlorophenyl)methyl]-3-ethoxy-3-oxopropanoyl]triazol-1-yl]benzoate has a molecular weight of 490.34 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-[(2,4-dichlorophenyl)methyl]-3-ethoxy-3-oxopropanoyl]triazol-1-yl]benzoate is sourced from PubChem (CID 3801688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).