[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate

C27H22O7 — CID 3748068

IUPAC[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate
SMILESCOc1ccc(C=C2Oc3cc(OC(=O)C=Cc4ccccc4)ccc3C2=O)c(OC)c1OC
InChIInChI=1S/C27H22O7/c1-30-21-13-10-18(26(31-2)27(21)32-3)15-23-25(29)20-12-11-19(16-22(20)34-23)33-24(28)14-9-17-7-5-4-6-8-17/h4-16H,1-3H3
InChIKeyJCCGGKNCZPSMSE-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.95
Rot. Bonds7

About [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate

[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate (PubChem CID 3748068) has the molecular formula C27H22O7 and a molecular weight of 458.47 g/mol. Its IUPAC name is [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate
PubChem CID3748068
Molecular FormulaC27H22O7
Molecular Weight458.47 g/mol
Exact Mass458.14
IUPAC Name[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate
SMILESCOc1ccc(C=C2Oc3cc(OC(=O)C=Cc4ccccc4)ccc3C2=O)c(OC)c1OC
InChIInChI=1S/C27H22O7/c1-30-21-13-10-18(26(31-2)27(21)32-3)15-23-25(29)20-12-11-19(16-22(20)34-23)33-24(28)14-9-17-7-5-4-6-8-17/h4-16H,1-3H3
InChIKeyJCCGGKNCZPSMSE-UHFFFAOYSA-N
XLogP4.95
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 3714815
[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate
CID 4022187
[2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-phenylprop-2-enoate
CID 4729584
[2-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 18835991
[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclohexanecarboxylate
CID 2021592
6-ethoxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3721426
benzyl 2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
CID 3538742
2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid
CID 73399781
6-[(2-methylphenyl)methoxy]-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4266889
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297
2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
CID 4838950
(2R)-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
CID 71963968

Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate?
The IUPAC name of [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate (CID 3748068) is [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate is COc1ccc(C=C2Oc3cc(OC(=O)C=Cc4ccccc4)ccc3C2=O)c(OC)c1OC.
What is the InChIKey of [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate?
The InChIKey is JCCGGKNCZPSMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O7/c1-30-21-13-10-18(26(31-2)27(21)32-3)15-23-25(29)20-12-11-19(16-22(20)34-23)33-24(28)14-9-17-7-5-4-6-8-17/h4-16H,1-3H3.
What are the key properties of [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate?
[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate has a molecular weight of 458.47 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 3748068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).