[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-chlorobenzoate

C25H19ClO4 — CID 5264330

IUPAC[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-chlorobenzoate
SMILESCC(C)c1ccc(C=C2Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc3C2=O)cc1
InChIInChI=1S/C25H19ClO4/c1-15(2)17-5-3-16(4-6-17)13-23-24(27)21-12-11-20(14-22(21)30-23)29-25(28)18-7-9-19(26)10-8-18/h3-15H,1-2H3
InChIKeyJKCUVSKWHNQHIT-UHFFFAOYSA-N
MW418.88 g/mol
LogP6.30
Rot. Bonds4

About [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-chlorobenzoate

[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-chlorobenzoate (PubChem CID 5264330) has the molecular formula C25H19ClO4 and a molecular weight of 418.88 g/mol. Its IUPAC name is [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-chlorobenzoate
PubChem CID5264330
Molecular FormulaC25H19ClO4
Molecular Weight418.88 g/mol
Exact Mass418.10
IUPAC Name[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-chlorobenzoate
SMILESCC(C)c1ccc(C=C2Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc3C2=O)cc1
InChIInChI=1S/C25H19ClO4/c1-15(2)17-5-3-16(4-6-17)13-23-24(27)21-12-11-20(14-22(21)30-23)29-25(28)18-7-9-19(26)10-8-18/h3-15H,1-2H3
InChIKeyJKCUVSKWHNQHIT-UHFFFAOYSA-N
XLogP6.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 19260941
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 5264316
[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 2022079
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one
CID 5266210
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 19260808
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 18835906
[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5234792
[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 19260974
[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 2020626
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 5264247
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 1192620
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 3277650

Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-chlorobenzoate?
The IUPAC name of [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-chlorobenzoate (CID 5264330) is [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-chlorobenzoate.
What is the SMILES notation for [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-chlorobenzoate?
The canonical SMILES for [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-chlorobenzoate is CC(C)c1ccc(C=C2Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc3C2=O)cc1.
What is the InChIKey of [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-chlorobenzoate?
The InChIKey is JKCUVSKWHNQHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClO4/c1-15(2)17-5-3-16(4-6-17)13-23-24(27)21-12-11-20(14-22(21)30-23)29-25(28)18-7-9-19(26)10-8-18/h3-15H,1-2H3.
What are the key properties of [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-chlorobenzoate?
[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-chlorobenzoate has a molecular weight of 418.88 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-chlorobenzoate is sourced from PubChem (CID 5264330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).