pentyl (2Z)-2-methoxyimino-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]acetate

C23H26N4O4 — CID 131721065

IUPACpentyl (2Z)-2-methoxyimino-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]acetate
SMILESCCCCCOC(=O)/C(=N\OC)c1ccccc1COc1ncn(-c2ccccc2)n1
InChIInChI=1S/C23H26N4O4/c1-3-4-10-15-30-22(28)21(26-29-2)20-14-9-8-11-18(20)16-31-23-24-17-27(25-23)19-12-6-5-7-13-19/h5-9,11-14,17H,3-4,10,15-16H2,1-2H3/b26-21-
InChIKeyWAGWVDUFJDMYPC-QLYXXIJNSA-N
MW422.49 g/mol
LogP3.93
Rot. Bonds11

About pentyl (2Z)-2-methoxyimino-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]acetate

pentyl (2Z)-2-methoxyimino-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]acetate (PubChem CID 131721065) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is pentyl (2Z)-2-methoxyimino-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]acetate.

Molecular Properties

Compound Namepentyl (2Z)-2-methoxyimino-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]acetate
PubChem CID131721065
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Namepentyl (2Z)-2-methoxyimino-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]acetate
SMILESCCCCCOC(=O)/C(=N\OC)c1ccccc1COc1ncn(-c2ccccc2)n1
InChIInChI=1S/C23H26N4O4/c1-3-4-10-15-30-22(28)21(26-29-2)20-14-9-8-11-18(20)16-31-23-24-17-27(25-23)19-12-6-5-7-13-19/h5-9,11-14,17H,3-4,10,15-16H2,1-2H3/b26-21-
InChIKeyWAGWVDUFJDMYPC-QLYXXIJNSA-N
XLogP3.93
TPSA87.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(3,5-dichloro-4-hexoxyphenoxy)methyl]phenyl]-2-methoxyiminoacetic acid
CID 91521728
(2E)-2-methoxyimino-N-methyl-2-[2-(pyrimidin-2-yloxymethyl)phenyl]acetamide
CID 19429899
methyl 2-methoxyimino-2-[2-[(2-propylphenoxy)methyl]phenyl]acetate
CID 139669242
2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one
CID 21027875
methyl 2-methoxyimino-2-[2-[(2-methoxyphenoxy)methyl]phenyl]acetate
CID 139669220
2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide
CID 1486531
2-[2-(2-octoxy-2-oxoacetyl)phenyl]acetic acid
CID 71519162
ethane;methyl (2E)-2-methoxyimino-2-[2-[(2,5,6-trimethylpyrimidin-4-yl)oxymethyl]phenyl]acetate
CID 172952412
methyl (2E)-2-[2-[(4-acetylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 18649055
methyl 2-[2-[(4-acetylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 54461346
ethyl 2-methoxyimino-2-[2-[2-(methylamino)ethyl]phenyl]acetate
CID 90720155
methyl 2-[2-[[4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 90795035

Frequently Asked Questions

What is the IUPAC name of pentyl (2Z)-2-methoxyimino-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]acetate?
The IUPAC name of pentyl (2Z)-2-methoxyimino-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]acetate (CID 131721065) is pentyl (2Z)-2-methoxyimino-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]acetate.
What is the SMILES notation for pentyl (2Z)-2-methoxyimino-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]acetate?
The canonical SMILES for pentyl (2Z)-2-methoxyimino-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]acetate is CCCCCOC(=O)/C(=N\OC)c1ccccc1COc1ncn(-c2ccccc2)n1.
What is the InChIKey of pentyl (2Z)-2-methoxyimino-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]acetate?
The InChIKey is WAGWVDUFJDMYPC-QLYXXIJNSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-3-4-10-15-30-22(28)21(26-29-2)20-14-9-8-11-18(20)16-31-23-24-17-27(25-23)19-12-6-5-7-13-19/h5-9,11-14,17H,3-4,10,15-16H2,1-2H3/b26-21-.
What are the key properties of pentyl (2Z)-2-methoxyimino-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]acetate?
pentyl (2Z)-2-methoxyimino-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]acetate has a molecular weight of 422.49 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (2Z)-2-methoxyimino-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]acetate is sourced from PubChem (CID 131721065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).