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

C29H29NO5 — CID 95022132

IUPACbenzyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate
SMILESCCN(CC)c1ccc(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)cc(C)c3C2=O)cc1
InChIInChI=1S/C29H29NO5/c1-4-30(5-2)23-13-11-21(12-14-23)16-26-29(32)28-20(3)15-24(17-25(28)35-26)33-19-27(31)34-18-22-9-7-6-8-10-22/h6-17H,4-5,18-19H2,1-3H3/b26-16-
InChIKeyYRESNLGHLNKQNC-QQXSKIMKSA-N
MW471.55 g/mol
LogP5.58
Rot. Bonds9

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

benzyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate (PubChem CID 95022132) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is benzyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate
PubChem CID95022132
Molecular FormulaC29H29NO5
Molecular Weight471.55 g/mol
Exact Mass471.20
IUPAC Namebenzyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate
SMILESCCN(CC)c1ccc(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)cc(C)c3C2=O)cc1
InChIInChI=1S/C29H29NO5/c1-4-30(5-2)23-13-11-21(12-14-23)16-26-29(32)28-20(3)15-24(17-25(28)35-26)33-19-27(31)34-18-22-9-7-6-8-10-22/h6-17H,4-5,18-19H2,1-3H3/b26-16-
InChIKeyYRESNLGHLNKQNC-QQXSKIMKSA-N
XLogP5.58
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.58
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-6-phenacyloxy-1-benzofuran-3-one
CID 95022180
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] propanoate
CID 95015803
(2Z)-6-[(2-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-1-benzofuran-3-one
CID 95022147
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 95018317
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-chlorobenzoate
CID 95021218
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate
CID 95021194
benzyl 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 3768846
methyl 2-[[(2Z)-2-[(4-ethylphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275177
benzyl 2-[[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5265431
(2Z)-6-[(4-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one
CID 95022154
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398401
ethyl 2-[[2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 943301

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The IUPAC name of benzyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate (CID 95022132) is benzyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate.
What is the SMILES notation for benzyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The canonical SMILES for benzyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate is CCN(CC)c1ccc(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)cc(C)c3C2=O)cc1.
What is the InChIKey of benzyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The InChIKey is YRESNLGHLNKQNC-QQXSKIMKSA-N. The full InChI is InChI=1S/C29H29NO5/c1-4-30(5-2)23-13-11-21(12-14-23)16-26-29(32)28-20(3)15-24(17-25(28)35-26)33-19-27(31)34-18-22-9-7-6-8-10-22/h6-17H,4-5,18-19H2,1-3H3/b26-16-.
What are the key properties of benzyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate?
benzyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate has a molecular weight of 471.55 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate is sourced from PubChem (CID 95022132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).