[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (10E,12Z)-octadeca-10,12-dienoate

C34H42O5 — CID 54584054

IUPAC[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (10E,12Z)-octadeca-10,12-dienoate
SMILESCCCCC/C=C\C=C\CCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1cccc(OC)c1)O2
InChIInChI=1S/C34H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-33(35)38-29-22-23-31-30(26-29)34(36)32(39-31)25-27-19-18-20-28(24-27)37-2/h7-10,18-20,22-26H,3-6,11-17,21H2,1-2H3/b8-7-,10-9+,32-25-
InChIKeyFQCLOGSINYFFJA-HLMZYKILSA-N
MW530.71 g/mol
LogP9.03
Rot. Bonds17

About [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (10E,12Z)-octadeca-10,12-dienoate

[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (10E,12Z)-octadeca-10,12-dienoate (PubChem CID 54584054) has the molecular formula C34H42O5 and a molecular weight of 530.71 g/mol. Its IUPAC name is [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (10E,12Z)-octadeca-10,12-dienoate.

Molecular Properties

Compound Name[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (10E,12Z)-octadeca-10,12-dienoate
PubChem CID54584054
Molecular FormulaC34H42O5
Molecular Weight530.71 g/mol
Exact Mass530.30
IUPAC Name[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (10E,12Z)-octadeca-10,12-dienoate
SMILESCCCCC/C=C\C=C\CCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1cccc(OC)c1)O2
InChIInChI=1S/C34H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-33(35)38-29-22-23-31-30(26-29)34(36)32(39-31)25-27-19-18-20-28(24-27)37-2/h7-10,18-20,22-26H,3-6,11-17,21H2,1-2H3/b8-7-,10-9+,32-25-
InChIKeyFQCLOGSINYFFJA-HLMZYKILSA-N
XLogP9.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (10E,12Z)-octadeca-10,12-dienoate?
The IUPAC name of [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (10E,12Z)-octadeca-10,12-dienoate (CID 54584054) is [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (10E,12Z)-octadeca-10,12-dienoate.
What is the SMILES notation for [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (10E,12Z)-octadeca-10,12-dienoate?
The canonical SMILES for [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (10E,12Z)-octadeca-10,12-dienoate is CCCCC/C=C\C=C\CCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1cccc(OC)c1)O2.
What is the InChIKey of [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (10E,12Z)-octadeca-10,12-dienoate?
The InChIKey is FQCLOGSINYFFJA-HLMZYKILSA-N. The full InChI is InChI=1S/C34H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-33(35)38-29-22-23-31-30(26-29)34(36)32(39-31)25-27-19-18-20-28(24-27)37-2/h7-10,18-20,22-26H,3-6,11-17,21H2,1-2H3/b8-7-,10-9+,32-25-.
What are the key properties of [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (10E,12Z)-octadeca-10,12-dienoate?
[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (10E,12Z)-octadeca-10,12-dienoate has a molecular weight of 530.71 g/mol, XLogP of 9.03, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (10E,12Z)-octadeca-10,12-dienoate is sourced from PubChem (CID 54584054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).