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

C28H37N3O4 — CID 59016024

IUPACethyl 2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]propyl]phenoxy]propanoate
SMILESCCCn1c(CCCc2ccc(OC(C)(C)C(=O)OCC)cc2)nn(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C28H37N3O4/c1-6-19-30-25(29-31(27(30)33)20-23-13-11-21(3)12-14-23)10-8-9-22-15-17-24(18-16-22)35-28(4,5)26(32)34-7-2/h11-18H,6-10,19-20H2,1-5H3
InChIKeyFTYUDWNNGJHECV-UHFFFAOYSA-N
MW479.62 g/mol
LogP4.71
Rot. Bonds12

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

ethyl 2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]propyl]phenoxy]propanoate (PubChem CID 59016024) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]propyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]propyl]phenoxy]propanoate
PubChem CID59016024
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Nameethyl 2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]propyl]phenoxy]propanoate
SMILESCCCn1c(CCCc2ccc(OC(C)(C)C(=O)OCC)cc2)nn(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C28H37N3O4/c1-6-19-30-25(29-31(27(30)33)20-23-13-11-21(3)12-14-23)10-8-9-22-15-17-24(18-16-22)35-28(4,5)26(32)34-7-2/h11-18H,6-10,19-20H2,1-5H3
InChIKeyFTYUDWNNGJHECV-UHFFFAOYSA-N
XLogP4.71
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]propyl]phenoxy]propanoate?
The IUPAC name of 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) is ethyl 2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]propyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]propyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]propyl]phenoxy]propanoate is CCCn1c(CCCc2ccc(OC(C)(C)C(=O)OCC)cc2)nn(Cc2ccc(C)cc2)c1=O.
What is the InChIKey of ethyl 2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]propyl]phenoxy]propanoate?
The InChIKey is FTYUDWNNGJHECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-6-19-30-25(29-31(27(30)33)20-23-13-11-21(3)12-14-23)10-8-9-22-15-17-24(18-16-22)35-28(4,5)26(32)34-7-2/h11-18H,6-10,19-20H2,1-5H3.
What are the key properties of ethyl 2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]propyl]phenoxy]propanoate?
ethyl 2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]propyl]phenoxy]propanoate has a molecular weight of 479.62 g/mol, XLogP of 4.71, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]propyl]phenoxy]propanoate is sourced from PubChem (CID 59016024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).