[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate

C24H27NO4 — CID 95015810

IUPAC[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate
SMILESCCN(CC)c1ccc(/C=C2\Oc3cc(OC(=O)C(C)(C)C)ccc3C2=O)cc1
InChIInChI=1S/C24H27NO4/c1-6-25(7-2)17-10-8-16(9-11-17)14-21-22(26)19-13-12-18(15-20(19)29-21)28-23(27)24(3,4)5/h8-15H,6-7H2,1-5H3/b21-14-
InChIKeyOQAFGXORQOWGTH-STZFKDTASA-N
MW393.48 g/mol
LogP5.10
Rot. Bonds5

About [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate

[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate (PubChem CID 95015810) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate
PubChem CID95015810
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate
SMILESCCN(CC)c1ccc(/C=C2\Oc3cc(OC(=O)C(C)(C)C)ccc3C2=O)cc1
InChIInChI=1S/C24H27NO4/c1-6-25(7-2)17-10-8-16(9-11-17)14-21-22(26)19-13-12-18(15-20(19)29-21)28-23(27)24(3,4)5/h8-15H,6-7H2,1-5H3/b21-14-
InChIKeyOQAFGXORQOWGTH-STZFKDTASA-N
XLogP5.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2021474
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 95018306
[(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2024820
(2Z)-6-[(4-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one
CID 95022154
[(2E)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2009795
[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 5264094
[(2Z)-2-benzylidene-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 6315981
(2-benzylidene-3-oxo-1-benzofuran-6-yl) N,N-diethylcarbamate
CID 5264966
[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5234792
[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908459
[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 3714815
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 947332

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate (CID 95015810) is [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate is CCN(CC)c1ccc(/C=C2\Oc3cc(OC(=O)C(C)(C)C)ccc3C2=O)cc1.
What is the InChIKey of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate?
The InChIKey is OQAFGXORQOWGTH-STZFKDTASA-N. The full InChI is InChI=1S/C24H27NO4/c1-6-25(7-2)17-10-8-16(9-11-17)14-21-22(26)19-13-12-18(15-20(19)29-21)28-23(27)24(3,4)5/h8-15H,6-7H2,1-5H3/b21-14-.
What are the key properties of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate?
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate has a molecular weight of 393.48 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 95015810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).