ethyl (E,2Z)-2-(oxan-2-yloxyimino)-4-[2-[(E)-3-phenylprop-2-enoxy]phenyl]but-3-enoate

C26H29NO5 — CID 10003100

IUPACethyl (E,2Z)-2-(oxan-2-yloxyimino)-4-[2-[(E)-3-phenylprop-2-enoxy]phenyl]but-3-enoate
SMILESCCOC(=O)C(/C=C/c1ccccc1OC/C=C/c1ccccc1)=N\OC1CCCCO1
InChIInChI=1S/C26H29NO5/c1-2-29-26(28)23(27-32-25-16-8-9-19-31-25)18-17-22-14-6-7-15-24(22)30-20-10-13-21-11-4-3-5-12-21/h3-7,10-15,17-18,25H,2,8-9,16,19-20H2,1H3/b13-10+,18-17+,27-23-
InChIKeyGSJSMZUERSZCHE-LLJYDWQZSA-N
MW435.52 g/mol
LogP5.25
Rot. Bonds10

About ethyl (E,2Z)-2-(oxan-2-yloxyimino)-4-[2-[(E)-3-phenylprop-2-enoxy]phenyl]but-3-enoate

ethyl (E,2Z)-2-(oxan-2-yloxyimino)-4-[2-[(E)-3-phenylprop-2-enoxy]phenyl]but-3-enoate (PubChem CID 10003100) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is ethyl (E,2Z)-2-(oxan-2-yloxyimino)-4-[2-[(E)-3-phenylprop-2-enoxy]phenyl]but-3-enoate.

Molecular Properties

Compound Nameethyl (E,2Z)-2-(oxan-2-yloxyimino)-4-[2-[(E)-3-phenylprop-2-enoxy]phenyl]but-3-enoate
PubChem CID10003100
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Nameethyl (E,2Z)-2-(oxan-2-yloxyimino)-4-[2-[(E)-3-phenylprop-2-enoxy]phenyl]but-3-enoate
SMILESCCOC(=O)C(/C=C/c1ccccc1OC/C=C/c1ccccc1)=N\OC1CCCCO1
InChIInChI=1S/C26H29NO5/c1-2-29-26(28)23(27-32-25-16-8-9-19-31-25)18-17-22-14-6-7-15-24(22)30-20-10-13-21-11-4-3-5-12-21/h3-7,10-15,17-18,25H,2,8-9,16,19-20H2,1H3/b13-10+,18-17+,27-23-
InChIKeyGSJSMZUERSZCHE-LLJYDWQZSA-N
XLogP5.25
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,2Z)-2-(oxan-2-yloxyimino)-4-[2-[(E)-3-phenylprop-2-enoxy]phenyl]but-3-enoate?
The IUPAC name of ethyl (E,2Z)-2-(oxan-2-yloxyimino)-4-[2-[(E)-3-phenylprop-2-enoxy]phenyl]but-3-enoate (CID 10003100) is ethyl (E,2Z)-2-(oxan-2-yloxyimino)-4-[2-[(E)-3-phenylprop-2-enoxy]phenyl]but-3-enoate.
What is the SMILES notation for ethyl (E,2Z)-2-(oxan-2-yloxyimino)-4-[2-[(E)-3-phenylprop-2-enoxy]phenyl]but-3-enoate?
The canonical SMILES for ethyl (E,2Z)-2-(oxan-2-yloxyimino)-4-[2-[(E)-3-phenylprop-2-enoxy]phenyl]but-3-enoate is CCOC(=O)C(/C=C/c1ccccc1OC/C=C/c1ccccc1)=N\OC1CCCCO1.
What is the InChIKey of ethyl (E,2Z)-2-(oxan-2-yloxyimino)-4-[2-[(E)-3-phenylprop-2-enoxy]phenyl]but-3-enoate?
The InChIKey is GSJSMZUERSZCHE-LLJYDWQZSA-N. The full InChI is InChI=1S/C26H29NO5/c1-2-29-26(28)23(27-32-25-16-8-9-19-31-25)18-17-22-14-6-7-15-24(22)30-20-10-13-21-11-4-3-5-12-21/h3-7,10-15,17-18,25H,2,8-9,16,19-20H2,1H3/b13-10+,18-17+,27-23-.
What are the key properties of ethyl (E,2Z)-2-(oxan-2-yloxyimino)-4-[2-[(E)-3-phenylprop-2-enoxy]phenyl]but-3-enoate?
ethyl (E,2Z)-2-(oxan-2-yloxyimino)-4-[2-[(E)-3-phenylprop-2-enoxy]phenyl]but-3-enoate has a molecular weight of 435.52 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2Z)-2-(oxan-2-yloxyimino)-4-[2-[(E)-3-phenylprop-2-enoxy]phenyl]but-3-enoate is sourced from PubChem (CID 10003100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).