[(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylbenzoate

C24H18O4 — CID 2024606

IUPAC[(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylbenzoate
SMILESCc1ccccc1/C=C1\Oc2cc(OC(=O)c3ccccc3C)ccc2C1=O
InChIInChI=1S/C24H18O4/c1-15-7-3-5-9-17(15)13-22-23(25)20-12-11-18(14-21(20)28-22)27-24(26)19-10-6-4-8-16(19)2/h3-14H,1-2H3/b22-13-
InChIKeyPGTIAHSLRNITRX-XKZIYDEJSA-N
MW370.40 g/mol
LogP5.14
Rot. Bonds3

About [(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylbenzoate

[(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylbenzoate (PubChem CID 2024606) has the molecular formula C24H18O4 and a molecular weight of 370.40 g/mol. Its IUPAC name is [(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylbenzoate
PubChem CID2024606
Molecular FormulaC24H18O4
Molecular Weight370.40 g/mol
Exact Mass370.12
IUPAC Name[(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylbenzoate
SMILESCc1ccccc1/C=C1\Oc2cc(OC(=O)c3ccccc3C)ccc2C1=O
InChIInChI=1S/C24H18O4/c1-15-7-3-5-9-17(15)13-22-23(25)20-12-11-18(14-21(20)28-22)27-24(26)19-10-6-4-8-16(19)2/h3-14H,1-2H3/b22-13-
InChIKeyPGTIAHSLRNITRX-XKZIYDEJSA-N
XLogP5.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.40
LogP ≤ 55.14
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

[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-methylbenzoate
CID 18835885
2-[(2-methylphenyl)methylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one
CID 4973228
[2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate
CID 3840251
ethyl 2-[[2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 943301
[(2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
CID 19260914
6-(3-methylbut-2-enoxy)-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
CID 3446264
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-chlorobenzoate
CID 18835966
[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
CID 2033470
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 6315334
[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 5263943
[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
CID 2007971

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylbenzoate?
The IUPAC name of [(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylbenzoate (CID 2024606) is [(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylbenzoate.
What is the SMILES notation for [(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylbenzoate?
The canonical SMILES for [(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylbenzoate is Cc1ccccc1/C=C1\Oc2cc(OC(=O)c3ccccc3C)ccc2C1=O.
What is the InChIKey of [(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylbenzoate?
The InChIKey is PGTIAHSLRNITRX-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H18O4/c1-15-7-3-5-9-17(15)13-22-23(25)20-12-11-18(14-21(20)28-22)27-24(26)19-10-6-4-8-16(19)2/h3-14H,1-2H3/b22-13-.
What are the key properties of [(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylbenzoate?
[(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylbenzoate has a molecular weight of 370.40 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylbenzoate is sourced from PubChem (CID 2024606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).