[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate

C23H15ClO4 — CID 19260808

IUPAC[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
SMILESCc1cccc(/C=C2\Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc3C2=O)c1
InChIInChI=1S/C23H15ClO4/c1-14-3-2-4-15(11-14)12-21-22(25)19-10-9-18(13-20(19)28-21)27-23(26)16-5-7-17(24)8-6-16/h2-13H,1H3/b21-12-
InChIKeyBASQSDPSVJIGSS-MTJSOVHGSA-N
MW390.82 g/mol
LogP5.48
Rot. Bonds3

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

[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate (PubChem CID 19260808) has the molecular formula C23H15ClO4 and a molecular weight of 390.82 g/mol. Its IUPAC name is [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
PubChem CID19260808
Molecular FormulaC23H15ClO4
Molecular Weight390.82 g/mol
Exact Mass390.07
IUPAC Name[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
SMILESCc1cccc(/C=C2\Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc3C2=O)c1
InChIInChI=1S/C23H15ClO4/c1-14-3-2-4-15(11-14)12-21-22(25)19-10-9-18(13-20(19)28-21)27-23(26)16-5-7-17(24)8-6-16/h2-13H,1H3/b21-12-
InChIKeyBASQSDPSVJIGSS-MTJSOVHGSA-N
XLogP5.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.82
LogP ≤ 55.48
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-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 4729605
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 18835906
[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 2020626
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 19260816
[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 2024380
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 5264316
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2015031
[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-chlorobenzoate
CID 5264330
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 4729595
[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 2022079
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
CID 4729555
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate?
The IUPAC name of [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate (CID 19260808) is [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate.
What is the SMILES notation for [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate?
The canonical SMILES for [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate is Cc1cccc(/C=C2\Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc3C2=O)c1.
What is the InChIKey of [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate?
The InChIKey is BASQSDPSVJIGSS-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H15ClO4/c1-14-3-2-4-15(11-14)12-21-22(25)19-10-9-18(13-20(19)28-21)27-23(26)16-5-7-17(24)8-6-16/h2-13H,1H3/b21-12-.
What are the key properties of [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate?
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate has a molecular weight of 390.82 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate is sourced from PubChem (CID 19260808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).