[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate

C27H24O5 — CID 6315635

IUPAC[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
SMILESCOc1ccccc1/C=C1\Oc2cc(OC(=O)c3ccc(C(C)(C)C)cc3)ccc2C1=O
InChIInChI=1S/C27H24O5/c1-27(2,3)19-11-9-17(10-12-19)26(29)31-20-13-14-21-23(16-20)32-24(25(21)28)15-18-7-5-6-8-22(18)30-4/h5-16H,1-4H3/b24-15-
InChIKeyVORRFCFVZVPCSS-IWIPYMOSSA-N
MW428.48 g/mol
LogP5.83
Rot. Bonds4

About [(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate

[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate (PubChem CID 6315635) has the molecular formula C27H24O5 and a molecular weight of 428.48 g/mol. Its IUPAC name is [(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
PubChem CID6315635
Molecular FormulaC27H24O5
Molecular Weight428.48 g/mol
Exact Mass428.16
IUPAC Name[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
SMILESCOc1ccccc1/C=C1\Oc2cc(OC(=O)c3ccc(C(C)(C)C)cc3)ccc2C1=O
InChIInChI=1S/C27H24O5/c1-27(2,3)19-11-9-17(10-12-19)26(29)31-20-13-14-21-23(16-20)32-24(25(21)28)15-18-7-5-6-8-22(18)30-4/h5-16H,1-4H3/b24-15-
InChIKeyVORRFCFVZVPCSS-IWIPYMOSSA-N
XLogP5.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 4252855
[2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 3632805
[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5234792
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 18836006
[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 6315334
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 5264393
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5264598
[(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 6315613
[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 3682628
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3601167
[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 19260941
2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 4967292

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate?
The IUPAC name of [(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate (CID 6315635) is [(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate?
The canonical SMILES for [(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate is COc1ccccc1/C=C1\Oc2cc(OC(=O)c3ccc(C(C)(C)C)cc3)ccc2C1=O.
What is the InChIKey of [(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate?
The InChIKey is VORRFCFVZVPCSS-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H24O5/c1-27(2,3)19-11-9-17(10-12-19)26(29)31-20-13-14-21-23(16-20)32-24(25(21)28)15-18-7-5-6-8-22(18)30-4/h5-16H,1-4H3/b24-15-.
What are the key properties of [(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate?
[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate has a molecular weight of 428.48 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 6315635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).