[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] hexadecanoate

C32H42O5 — CID 54586214

IUPAC[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1cccc(OC)c1)O2
InChIInChI=1S/C32H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-31(33)36-27-20-21-29-28(24-27)32(34)30(37-29)23-25-17-16-18-26(22-25)35-2/h16-18,20-24H,3-15,19H2,1-2H3/b30-23-
InChIKeyMSVJTPGJVMRXQJ-WMMMYUQOSA-N
MW506.68 g/mol
LogP8.70
Rot. Bonds17

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

[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] hexadecanoate (PubChem CID 54586214) has the molecular formula C32H42O5 and a molecular weight of 506.68 g/mol. Its IUPAC name is [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] hexadecanoate.

Molecular Properties

Compound Name[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] hexadecanoate
PubChem CID54586214
Molecular FormulaC32H42O5
Molecular Weight506.68 g/mol
Exact Mass506.30
IUPAC Name[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1cccc(OC)c1)O2
InChIInChI=1S/C32H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-31(33)36-27-20-21-29-28(24-27)32(34)30(37-29)23-25-17-16-18-26(22-25)35-2/h16-18,20-24H,3-15,19H2,1-2H3/b30-23-
InChIKeyMSVJTPGJVMRXQJ-WMMMYUQOSA-N
XLogP8.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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] hexadecanoate?
The IUPAC name of [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] hexadecanoate (CID 54586214) is [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] hexadecanoate.
What is the SMILES notation for [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] hexadecanoate?
The canonical SMILES for [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=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] hexadecanoate?
The InChIKey is MSVJTPGJVMRXQJ-WMMMYUQOSA-N. The full InChI is InChI=1S/C32H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-31(33)36-27-20-21-29-28(24-27)32(34)30(37-29)23-25-17-16-18-26(22-25)35-2/h16-18,20-24H,3-15,19H2,1-2H3/b30-23-.
What are the key properties of [(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] hexadecanoate?
[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-yl] hexadecanoate has a molecular weight of 506.68 g/mol, XLogP of 8.70, 17 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] hexadecanoate is sourced from PubChem (CID 54586214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).