ethyl 2-[(Z)-[2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethylidene]amino]oxypropanoate

C22H23ClN4O4 — CID 177451672

IUPACethyl 2-[(Z)-[2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethylidene]amino]oxypropanoate
SMILESCCOC(=O)C(C)O/N=C(\Cn1cc(COc2ccc(Cl)cc2)nn1)c1ccccc1
InChIInChI=1S/C22H23ClN4O4/c1-3-29-22(28)16(2)31-25-21(17-7-5-4-6-8-17)14-27-13-19(24-26-27)15-30-20-11-9-18(23)10-12-20/h4-13,16H,3,14-15H2,1-2H3/b25-21+
InChIKeyPSPLQDPEBRIHLY-NJNXFGOHSA-N
MW442.90 g/mol
LogP3.88
Rot. Bonds10

About ethyl 2-[(Z)-[2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethylidene]amino]oxypropanoate

ethyl 2-[(Z)-[2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethylidene]amino]oxypropanoate (PubChem CID 177451672) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is ethyl 2-[(Z)-[2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethylidene]amino]oxypropanoate.

Molecular Properties

Compound Nameethyl 2-[(Z)-[2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethylidene]amino]oxypropanoate
PubChem CID177451672
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Nameethyl 2-[(Z)-[2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethylidene]amino]oxypropanoate
SMILESCCOC(=O)C(C)O/N=C(\Cn1cc(COc2ccc(Cl)cc2)nn1)c1ccccc1
InChIInChI=1S/C22H23ClN4O4/c1-3-29-22(28)16(2)31-25-21(17-7-5-4-6-8-17)14-27-13-19(24-26-27)15-30-20-11-9-18(23)10-12-20/h4-13,16H,3,14-15H2,1-2H3/b25-21+
InChIKeyPSPLQDPEBRIHLY-NJNXFGOHSA-N
XLogP3.88
TPSA87.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]phenyl]carbamoyl]-4-methylpentanoate
CID 169172063
ethyl 2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetate
CID 166241840
N-(4-chlorophenyl)-2-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]acetamide
CID 162675638
N-butan-2-yl-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]acetamide
CID 110210992
3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]phenyl]butanoic acid
CID 70842834
[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-phenylmethanone
CID 134818047
2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide
CID 72725454
ethyl (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoate
CID 1432567
ethyl 2-(4-chlorophenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625711
3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 167801969
2-[4-[[4-(3-hydroxybut-1-ynyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone
CID 172991397
(4-chlorophenyl)-[3-methyl-6-[[1-[4-[(1-octyltriazol-4-yl)methoxy]phenyl]triazol-4-yl]methoxy]-1-benzofuran-2-yl]methanone
CID 134811987

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(Z)-[2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethylidene]amino]oxypropanoate?
The IUPAC name of ethyl 2-[(Z)-[2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethylidene]amino]oxypropanoate (CID 177451672) is ethyl 2-[(Z)-[2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethylidene]amino]oxypropanoate.
What is the SMILES notation for ethyl 2-[(Z)-[2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethylidene]amino]oxypropanoate?
The canonical SMILES for ethyl 2-[(Z)-[2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethylidene]amino]oxypropanoate is CCOC(=O)C(C)O/N=C(\Cn1cc(COc2ccc(Cl)cc2)nn1)c1ccccc1.
What is the InChIKey of ethyl 2-[(Z)-[2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethylidene]amino]oxypropanoate?
The InChIKey is PSPLQDPEBRIHLY-NJNXFGOHSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-3-29-22(28)16(2)31-25-21(17-7-5-4-6-8-17)14-27-13-19(24-26-27)15-30-20-11-9-18(23)10-12-20/h4-13,16H,3,14-15H2,1-2H3/b25-21+.
What are the key properties of ethyl 2-[(Z)-[2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethylidene]amino]oxypropanoate?
ethyl 2-[(Z)-[2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethylidene]amino]oxypropanoate has a molecular weight of 442.90 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(Z)-[2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-1-phenylethylidene]amino]oxypropanoate is sourced from PubChem (CID 177451672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).