ethyl 4-[4-[2-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethyl]phenoxy]butanoate

C27H35N3O4 — CID 59016040

IUPACethyl 4-[4-[2-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethyl]phenoxy]butanoate
SMILESCCCn1c(CCc2ccc(OCCCC(=O)OCC)cc2)nn(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C27H35N3O4/c1-4-18-29-25(28-30(27(29)32)20-23-10-8-21(3)9-11-23)17-14-22-12-15-24(16-13-22)34-19-6-7-26(31)33-5-2/h8-13,15-16H,4-7,14,17-20H2,1-3H3
InChIKeyQQKRNNYIQAAPCH-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.32
Rot. Bonds13

About ethyl 4-[4-[2-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethyl]phenoxy]butanoate

ethyl 4-[4-[2-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethyl]phenoxy]butanoate (PubChem CID 59016040) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is ethyl 4-[4-[2-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethyl]phenoxy]butanoate
PubChem CID59016040
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Nameethyl 4-[4-[2-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethyl]phenoxy]butanoate
SMILESCCCn1c(CCc2ccc(OCCCC(=O)OCC)cc2)nn(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C27H35N3O4/c1-4-18-29-25(28-30(27(29)32)20-23-10-8-21(3)9-11-23)17-14-22-12-15-24(16-13-22)34-19-6-7-26(31)33-5-2/h8-13,15-16H,4-7,14,17-20H2,1-3H3
InChIKeyQQKRNNYIQAAPCH-UHFFFAOYSA-N
XLogP4.32
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[4-[2-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethyl]phenoxy]butanoate with MolForge

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Related Compounds

ethyl 2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]propyl]phenoxy]propanoate
CID 59016024
2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid
CID 59015914
5-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-one
CID 59016044
ethyl 3-(4-butylphenoxy)propanoate
CID 115492144
ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate
CID 156541530
4-ethyl-5-[4-(4-hydroxyphenyl)butyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
CID 59016039
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
5-[3-(4-hydroxyphenyl)propyl]-2-[(3-methoxyphenyl)methyl]-4-propyl-1,2,4-triazol-3-one
CID 11372453
ethyl 3-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 86193635
4,5-diethyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
CID 143015933
ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate
CID 162639923
3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pentoxyanilino)-1,3,5-triazin-1-yl]propanoic acid
CID 130278488

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethyl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-[2-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethyl]phenoxy]butanoate (CID 59016040) is ethyl 4-[4-[2-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-[2-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethyl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-[2-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethyl]phenoxy]butanoate is CCCn1c(CCc2ccc(OCCCC(=O)OCC)cc2)nn(Cc2ccc(C)cc2)c1=O.
What is the InChIKey of ethyl 4-[4-[2-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethyl]phenoxy]butanoate?
The InChIKey is QQKRNNYIQAAPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-4-18-29-25(28-30(27(29)32)20-23-10-8-21(3)9-11-23)17-14-22-12-15-24(16-13-22)34-19-6-7-26(31)33-5-2/h8-13,15-16H,4-7,14,17-20H2,1-3H3.
What are the key properties of ethyl 4-[4-[2-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethyl]phenoxy]butanoate?
ethyl 4-[4-[2-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethyl]phenoxy]butanoate has a molecular weight of 465.59 g/mol, XLogP of 4.32, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethyl]phenoxy]butanoate is sourced from PubChem (CID 59016040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).