[(2Z)-2-[(4-methoxyphenyl)methylidene]-3H-1-benzofuran-6-yl] (10E,12Z)-octadeca-10,12-dienoate

C34H44O4 — CID 54586939

IUPAC[(2Z)-2-[(4-methoxyphenyl)methylidene]-3H-1-benzofuran-6-yl] (10E,12Z)-octadeca-10,12-dienoate
SMILESCCCCC/C=C\C=C\CCCCCCCCC(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1)C2
InChIInChI=1S/C34H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(35)38-31-24-21-29-26-32(37-33(29)27-31)25-28-19-22-30(36-2)23-20-28/h7-10,19-25,27H,3-6,11-18,26H2,1-2H3/b8-7-,10-9+,32-25-
InChIKeyBJJYFVOGKKNJHB-HLMZYKILSA-N
MW516.72 g/mol
LogP9.39
Rot. Bonds17

About [(2Z)-2-[(4-methoxyphenyl)methylidene]-3H-1-benzofuran-6-yl] (10E,12Z)-octadeca-10,12-dienoate

[(2Z)-2-[(4-methoxyphenyl)methylidene]-3H-1-benzofuran-6-yl] (10E,12Z)-octadeca-10,12-dienoate (PubChem CID 54586939) has the molecular formula C34H44O4 and a molecular weight of 516.72 g/mol. Its IUPAC name is [(2Z)-2-[(4-methoxyphenyl)methylidene]-3H-1-benzofuran-6-yl] (10E,12Z)-octadeca-10,12-dienoate.

Molecular Properties

Compound Name[(2Z)-2-[(4-methoxyphenyl)methylidene]-3H-1-benzofuran-6-yl] (10E,12Z)-octadeca-10,12-dienoate
PubChem CID54586939
Molecular FormulaC34H44O4
Molecular Weight516.72 g/mol
Exact Mass516.32
IUPAC Name[(2Z)-2-[(4-methoxyphenyl)methylidene]-3H-1-benzofuran-6-yl] (10E,12Z)-octadeca-10,12-dienoate
SMILESCCCCC/C=C\C=C\CCCCCCCCC(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1)C2
InChIInChI=1S/C34H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(35)38-31-24-21-29-26-32(37-33(29)27-31)25-28-19-22-30(36-2)23-20-28/h7-10,19-25,27H,3-6,11-18,26H2,1-2H3/b8-7-,10-9+,32-25-
InChIKeyBJJYFVOGKKNJHB-HLMZYKILSA-N
XLogP9.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate
CID 69424372
[(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate
CID 54580084
[3-[(4-methoxyphenyl)methyl]-4-oxochromen-7-yl] (10E,12Z)-octadeca-10,12-dienoate
CID 54581075
[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate
CID 173073065
(7-methoxynaphthalen-2-yl) hexanoate
CID 60592520
bis(4-methoxyphenyl) octanedioate
CID 89115465
(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate
CID 68852300
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
[(8S,9S,13S,14S)-8,9,14-triamino-13-methyl-17-oxo-6,7,11,12,15,16-hexahydrocyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
CID 121367034
methyl (9E,11E)-hexadeca-9,11-dienoate
CID 175988172
methyl hexadeca-9,11-dienoate
CID 71381501
(2-oxochromen-7-yl) octadeca-6,9,12-trienoate
CID 53393978

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(4-methoxyphenyl)methylidene]-3H-1-benzofuran-6-yl] (10E,12Z)-octadeca-10,12-dienoate?
The IUPAC name of [(2Z)-2-[(4-methoxyphenyl)methylidene]-3H-1-benzofuran-6-yl] (10E,12Z)-octadeca-10,12-dienoate (CID 54586939) is [(2Z)-2-[(4-methoxyphenyl)methylidene]-3H-1-benzofuran-6-yl] (10E,12Z)-octadeca-10,12-dienoate.
What is the SMILES notation for [(2Z)-2-[(4-methoxyphenyl)methylidene]-3H-1-benzofuran-6-yl] (10E,12Z)-octadeca-10,12-dienoate?
The canonical SMILES for [(2Z)-2-[(4-methoxyphenyl)methylidene]-3H-1-benzofuran-6-yl] (10E,12Z)-octadeca-10,12-dienoate is CCCCC/C=C\C=C\CCCCCCCCC(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1)C2.
What is the InChIKey of [(2Z)-2-[(4-methoxyphenyl)methylidene]-3H-1-benzofuran-6-yl] (10E,12Z)-octadeca-10,12-dienoate?
The InChIKey is BJJYFVOGKKNJHB-HLMZYKILSA-N. The full InChI is InChI=1S/C34H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(35)38-31-24-21-29-26-32(37-33(29)27-31)25-28-19-22-30(36-2)23-20-28/h7-10,19-25,27H,3-6,11-18,26H2,1-2H3/b8-7-,10-9+,32-25-.
What are the key properties of [(2Z)-2-[(4-methoxyphenyl)methylidene]-3H-1-benzofuran-6-yl] (10E,12Z)-octadeca-10,12-dienoate?
[(2Z)-2-[(4-methoxyphenyl)methylidene]-3H-1-benzofuran-6-yl] (10E,12Z)-octadeca-10,12-dienoate has a molecular weight of 516.72 g/mol, XLogP of 9.39, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(4-methoxyphenyl)methylidene]-3H-1-benzofuran-6-yl] (10E,12Z)-octadeca-10,12-dienoate is sourced from PubChem (CID 54586939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).