[(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate

C33H41FO4 — CID 54580084

IUPAC[(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1ccc(F)cc1)O2
InChIInChI=1S/C33H41FO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(35)37-28-22-23-30-29(25-28)33(36)31(38-30)24-26-18-20-27(34)21-19-26/h9-10,18-25H,2-8,11-17H2,1H3/b10-9-,31-24-
InChIKeyTVGKXMZJIQQVKB-ZRNDDZBHSA-N
MW520.69 g/mol
LogP9.38
Rot. Bonds17

About [(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate

[(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate (PubChem CID 54580084) has the molecular formula C33H41FO4 and a molecular weight of 520.69 g/mol. Its IUPAC name is [(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate
PubChem CID54580084
Molecular FormulaC33H41FO4
Molecular Weight520.69 g/mol
Exact Mass520.30
IUPAC Name[(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1ccc(F)cc1)O2
InChIInChI=1S/C33H41FO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(35)37-28-22-23-30-29(25-28)33(36)31(38-30)24-26-18-20-27(34)21-19-26/h9-10,18-25H,2-8,11-17H2,1H3/b10-9-,31-24-
InChIKeyTVGKXMZJIQQVKB-ZRNDDZBHSA-N
XLogP9.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.69
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluorophenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate
CID 173073065
(3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate
CID 69424372
(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate
CID 68852300
[(2Z)-2-[(4-methoxyphenyl)methylidene]-3H-1-benzofuran-6-yl] (10E,12Z)-octadeca-10,12-dienoate
CID 54586939
[2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 5265035
[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate
CID 68913486
(2-oxochromen-7-yl) octadeca-6,9,12-trienoate
CID 53393978
(3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate
CID 123217724
(4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate
CID 89027313
[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate
CID 2018369
[(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 940852
(4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate
CID 157114062

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate?
The IUPAC name of [(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate (CID 54580084) is [(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1ccc(F)cc1)O2.
What is the InChIKey of [(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate?
The InChIKey is TVGKXMZJIQQVKB-ZRNDDZBHSA-N. The full InChI is InChI=1S/C33H41FO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(35)37-28-22-23-30-29(25-28)33(36)31(38-30)24-26-18-20-27(34)21-19-26/h9-10,18-25H,2-8,11-17H2,1H3/b10-9-,31-24-.
What are the key properties of [(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate?
[(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate has a molecular weight of 520.69 g/mol, XLogP of 9.38, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 54580084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).