prop-2-enyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate

C25H27NO5 — CID 95023403

IUPACprop-2-enyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate
SMILESC=CCOC(=O)COc1ccc2c(c1C)O/C(=C\c1ccc(N(CC)CC)cc1)C2=O
InChIInChI=1S/C25H27NO5/c1-5-14-29-23(27)16-30-21-13-12-20-24(28)22(31-25(20)17(21)4)15-18-8-10-19(11-9-18)26(6-2)7-3/h5,8-13,15H,1,6-7,14,16H2,2-4H3/b22-15-
InChIKeyJNWOXEMSKRMIMH-JCMHNJIXSA-N
MW421.49 g/mol
LogP4.57
Rot. Bonds9

About prop-2-enyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate

prop-2-enyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate (PubChem CID 95023403) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is prop-2-enyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate
PubChem CID95023403
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Nameprop-2-enyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate
SMILESC=CCOC(=O)COc1ccc2c(c1C)O/C(=C\c1ccc(N(CC)CC)cc1)C2=O
InChIInChI=1S/C25H27NO5/c1-5-14-29-23(27)16-30-21-13-12-20-24(28)22(31-25(20)17(21)4)15-18-8-10-19(11-9-18)26(6-2)7-3/h5,8-13,15H,1,6-7,14,16H2,2-4H3/b22-15-
InChIKeyJNWOXEMSKRMIMH-JCMHNJIXSA-N
XLogP4.57
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-methoxyacetate
CID 95021226
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 95018331
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chlorobenzoate
CID 95018328
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
CID 95018322
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-thiophen-2-ylacetate
CID 95021196
(2Z)-6-[(2-chloro-4-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one
CID 95023394
prop-2-enyl 2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 19261238
prop-2-enyl 2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5266805
(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one
CID 95398841
ethyl 2-[[(2Z)-2-benzylidene-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275249
prop-2-enyl 2-[[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 2023990
ethyl 2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275235

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The IUPAC name of prop-2-enyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate (CID 95023403) is prop-2-enyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate.
What is the SMILES notation for prop-2-enyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The canonical SMILES for prop-2-enyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate is C=CCOC(=O)COc1ccc2c(c1C)O/C(=C\c1ccc(N(CC)CC)cc1)C2=O.
What is the InChIKey of prop-2-enyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The InChIKey is JNWOXEMSKRMIMH-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H27NO5/c1-5-14-29-23(27)16-30-21-13-12-20-24(28)22(31-25(20)17(21)4)15-18-8-10-19(11-9-18)26(6-2)7-3/h5,8-13,15H,1,6-7,14,16H2,2-4H3/b22-15-.
What are the key properties of prop-2-enyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate?
prop-2-enyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate has a molecular weight of 421.49 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate is sourced from PubChem (CID 95023403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).