2-[4-ethyl-3-[3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]propyl]-5-oxo-1,2,4-triazol-1-yl]acetic acid

C20H27N3O6 — CID 59015913

IUPAC2-[4-ethyl-3-[3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]propyl]-5-oxo-1,2,4-triazol-1-yl]acetic acid
SMILESCCn1c(CCCc2ccc(OC(C)(C)C(=O)OC)cc2)nn(CC(=O)O)c1=O
InChIInChI=1S/C20H27N3O6/c1-5-22-16(21-23(19(22)27)13-17(24)25)8-6-7-14-9-11-15(12-10-14)29-20(2,3)18(26)28-4/h9-12H,5-8,13H2,1-4H3,(H,24,25)
InChIKeyHMRROIBTRYRARW-UHFFFAOYSA-N
MW405.45 g/mol
LogP1.65
Rot. Bonds10

About 2-[4-ethyl-3-[3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]propyl]-5-oxo-1,2,4-triazol-1-yl]acetic acid

2-[4-ethyl-3-[3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]propyl]-5-oxo-1,2,4-triazol-1-yl]acetic acid (PubChem CID 59015913) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[4-ethyl-3-[3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]propyl]-5-oxo-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-ethyl-3-[3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]propyl]-5-oxo-1,2,4-triazol-1-yl]acetic acid
PubChem CID59015913
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name2-[4-ethyl-3-[3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]propyl]-5-oxo-1,2,4-triazol-1-yl]acetic acid
SMILESCCn1c(CCCc2ccc(OC(C)(C)C(=O)OC)cc2)nn(CC(=O)O)c1=O
InChIInChI=1S/C20H27N3O6/c1-5-22-16(21-23(19(22)27)13-17(24)25)8-6-7-14-9-11-15(12-10-14)29-20(2,3)18(26)28-4/h9-12H,5-8,13H2,1-4H3,(H,24,25)
InChIKeyHMRROIBTRYRARW-UHFFFAOYSA-N
XLogP1.65
TPSA112.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-3-[3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]propyl]-5-oxo-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-ethyl-3-[3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]propyl]-5-oxo-1,2,4-triazol-1-yl]acetic acid (CID 59015913) is 2-[4-ethyl-3-[3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]propyl]-5-oxo-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-ethyl-3-[3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]propyl]-5-oxo-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-ethyl-3-[3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]propyl]-5-oxo-1,2,4-triazol-1-yl]acetic acid is CCn1c(CCCc2ccc(OC(C)(C)C(=O)OC)cc2)nn(CC(=O)O)c1=O.
What is the InChIKey of 2-[4-ethyl-3-[3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]propyl]-5-oxo-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is HMRROIBTRYRARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-5-22-16(21-23(19(22)27)13-17(24)25)8-6-7-14-9-11-15(12-10-14)29-20(2,3)18(26)28-4/h9-12H,5-8,13H2,1-4H3,(H,24,25).
What are the key properties of 2-[4-ethyl-3-[3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]propyl]-5-oxo-1,2,4-triazol-1-yl]acetic acid?
2-[4-ethyl-3-[3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]propyl]-5-oxo-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 405.45 g/mol, XLogP of 1.65, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-3-[3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]propyl]-5-oxo-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 59015913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).