methyl (E)-3-methoxy-2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)oxy]phenyl]prop-2-enoate

C16H18N2O5 — CID 138476265

IUPACmethyl (E)-3-methoxy-2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)oxy]phenyl]prop-2-enoate
SMILESCCCc1nnc(Oc2ccccc2/C(=C\OC)C(=O)OC)o1
InChIInChI=1S/C16H18N2O5/c1-4-7-14-17-18-16(23-14)22-13-9-6-5-8-11(13)12(10-20-2)15(19)21-3/h5-6,8-10H,4,7H2,1-3H3/b12-10+
InChIKeyHFMDZSHFFYAPLM-ZRDIBKRKSA-N
MW318.33 g/mol
LogP2.97
Rot. Bonds7

About methyl (E)-3-methoxy-2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)oxy]phenyl]prop-2-enoate

methyl (E)-3-methoxy-2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)oxy]phenyl]prop-2-enoate (PubChem CID 138476265) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is methyl (E)-3-methoxy-2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)oxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxy-2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)oxy]phenyl]prop-2-enoate
PubChem CID138476265
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Namemethyl (E)-3-methoxy-2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)oxy]phenyl]prop-2-enoate
SMILESCCCc1nnc(Oc2ccccc2/C(=C\OC)C(=O)OC)o1
InChIInChI=1S/C16H18N2O5/c1-4-7-14-17-18-16(23-14)22-13-9-6-5-8-11(13)12(10-20-2)15(19)21-3/h5-6,8-10H,4,7H2,1-3H3/b12-10+
InChIKeyHFMDZSHFFYAPLM-ZRDIBKRKSA-N
XLogP2.97
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methoxy-2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)oxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-methoxy-2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)oxy]phenyl]prop-2-enoate (CID 138476265) is methyl (E)-3-methoxy-2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)oxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxy-2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)oxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxy-2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)oxy]phenyl]prop-2-enoate is CCCc1nnc(Oc2ccccc2/C(=C\OC)C(=O)OC)o1.
What is the InChIKey of methyl (E)-3-methoxy-2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)oxy]phenyl]prop-2-enoate?
The InChIKey is HFMDZSHFFYAPLM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-4-7-14-17-18-16(23-14)22-13-9-6-5-8-11(13)12(10-20-2)15(19)21-3/h5-6,8-10H,4,7H2,1-3H3/b12-10+.
What are the key properties of methyl (E)-3-methoxy-2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)oxy]phenyl]prop-2-enoate?
methyl (E)-3-methoxy-2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)oxy]phenyl]prop-2-enoate has a molecular weight of 318.33 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methoxy-2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 138476265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).