[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate

C34H44O5 — CID 54585006

IUPAC[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1cccc(OC)c1)O2
InChIInChI=1S/C34H44O5/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/h10-11,18-20,22-26H,3-9,12-17,21H2,1-2H3/b11-10-,32-25-
InChIKeyNHHDHCAGNYEQQA-FGTYGHLOSA-N
MW532.72 g/mol
LogP9.25
Rot. Bonds18

About [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate

[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate (PubChem CID 54585006) has the molecular formula C34H44O5 and a molecular weight of 532.72 g/mol. Its IUPAC name is [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate
PubChem CID54585006
Molecular FormulaC34H44O5
Molecular Weight532.72 g/mol
Exact Mass532.32
IUPAC Name[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1cccc(OC)c1)O2
InChIInChI=1S/C34H44O5/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/h10-11,18-20,22-26H,3-9,12-17,21H2,1-2H3/b11-10-,32-25-
InChIKeyNHHDHCAGNYEQQA-FGTYGHLOSA-N
XLogP9.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.72
LogP ≤ 59.25
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] (Z)-octadec-9-enoate?
The IUPAC name of [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate (CID 54585006) is [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=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] (Z)-octadec-9-enoate?
The InChIKey is NHHDHCAGNYEQQA-FGTYGHLOSA-N. The full InChI is InChI=1S/C34H44O5/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/h10-11,18-20,22-26H,3-9,12-17,21H2,1-2H3/b11-10-,32-25-.
What are the key properties of [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate?
[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate has a molecular weight of 532.72 g/mol, XLogP of 9.25, 18 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] (Z)-octadec-9-enoate is sourced from PubChem (CID 54585006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).