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

C27H30O5 — CID 54580327

IUPAC[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1cccc(OC)c1)O2
InChIInChI=1S/C27H30O5/c1-3-4-5-6-7-8-9-10-14-26(28)31-22-15-16-24-23(19-22)27(29)25(32-24)18-20-12-11-13-21(17-20)30-2/h3,11-13,15-19H,1,4-10,14H2,2H3/b25-18-
InChIKeyNTXNFKISUSXABA-BWAHOGKJSA-N
MW434.53 g/mol
LogP6.52
Rot. Bonds12

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

[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate (PubChem CID 54580327) has the molecular formula C27H30O5 and a molecular weight of 434.53 g/mol. Its IUPAC name is [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate.

Molecular Properties

Compound Name[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate
PubChem CID54580327
Molecular FormulaC27H30O5
Molecular Weight434.53 g/mol
Exact Mass434.21
IUPAC Name[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1cccc(OC)c1)O2
InChIInChI=1S/C27H30O5/c1-3-4-5-6-7-8-9-10-14-26(28)31-22-15-16-24-23(19-22)27(29)25(32-24)18-20-12-11-13-21(17-20)30-2/h3,11-13,15-19H,1,4-10,14H2,2H3/b25-18-
InChIKeyNTXNFKISUSXABA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate?
The IUPAC name of [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate (CID 54580327) is [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate.
What is the SMILES notation for [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate?
The canonical SMILES for [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate is C=CCCCCCCCCC(=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] undec-10-enoate?
The InChIKey is NTXNFKISUSXABA-BWAHOGKJSA-N. The full InChI is InChI=1S/C27H30O5/c1-3-4-5-6-7-8-9-10-14-26(28)31-22-15-16-24-23(19-22)27(29)25(32-24)18-20-12-11-13-21(17-20)30-2/h3,11-13,15-19H,1,4-10,14H2,2H3/b25-18-.
What are the key properties of [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate?
[(2Z)-2-[(3-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-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] undec-10-enoate is sourced from PubChem (CID 54580327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).