[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate

C27H30O5 — CID 54580090

IUPAC[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1ccc(OC)cc1)O2
InChIInChI=1S/C27H30O5/c1-3-4-5-6-7-8-9-10-11-26(28)31-22-16-17-24-23(19-22)27(29)25(32-24)18-20-12-14-21(30-2)15-13-20/h3,12-19H,1,4-11H2,2H3/b25-18-
InChIKeyXMJAXOWNGMRCEN-BWAHOGKJSA-N
MW434.53 g/mol
LogP6.52
Rot. Bonds12

About [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate

[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate (PubChem CID 54580090) has the molecular formula C27H30O5 and a molecular weight of 434.53 g/mol. Its IUPAC name is [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate.

Molecular Properties

Compound Name[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate
PubChem CID54580090
Molecular FormulaC27H30O5
Molecular Weight434.53 g/mol
Exact Mass434.21
IUPAC Name[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1ccc(OC)cc1)O2
InChIInChI=1S/C27H30O5/c1-3-4-5-6-7-8-9-10-11-26(28)31-22-16-17-24-23(19-22)27(29)25(32-24)18-20-12-14-21(30-2)15-13-20/h3,12-19H,1,4-11H2,2H3/b25-18-
InChIKeyXMJAXOWNGMRCEN-BWAHOGKJSA-N
XLogP6.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate?
The IUPAC name of [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate (CID 54580090) is [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate.
What is the SMILES notation for [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate?
The canonical SMILES for [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate is C=CCCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1ccc(OC)cc1)O2.
What is the InChIKey of [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate?
The InChIKey is XMJAXOWNGMRCEN-BWAHOGKJSA-N. The full InChI is InChI=1S/C27H30O5/c1-3-4-5-6-7-8-9-10-11-26(28)31-22-16-17-24-23(19-22)27(29)25(32-24)18-20-12-14-21(30-2)15-13-20/h3,12-19H,1,4-11H2,2H3/b25-18-.
What are the key properties of [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate?
[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate has a molecular weight of 434.53 g/mol, XLogP of 6.52, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate is sourced from PubChem (CID 54580090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).