[2-methoxy-4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-methylprop-2-enoate

C20H16O5 — CID 138756499

IUPAC[2-methoxy-4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(/C=C2\Oc3ccccc3C2=O)cc1OC
InChIInChI=1S/C20H16O5/c1-12(2)20(22)25-16-9-8-13(10-17(16)23-3)11-18-19(21)14-6-4-5-7-15(14)24-18/h4-11H,1H2,2-3H3/b18-11-
InChIKeyNRESKVQNZORGDW-WQRHYEAKSA-N
MW336.34 g/mol
LogP3.79
Rot. Bonds4

About [2-methoxy-4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-methylprop-2-enoate

[2-methoxy-4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-methylprop-2-enoate (PubChem CID 138756499) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-methylprop-2-enoate
PubChem CID138756499
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name[2-methoxy-4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(/C=C2\Oc3ccccc3C2=O)cc1OC
InChIInChI=1S/C20H16O5/c1-12(2)20(22)25-16-9-8-13(10-17(16)23-3)11-18-19(21)14-6-4-5-7-15(14)24-18/h4-11H,1H2,2-3H3/b18-11-
InChIKeyNRESKVQNZORGDW-WQRHYEAKSA-N
XLogP3.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxy-4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] N,N-diphenylcarbamate
CID 18836015
2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 619835
[2-methoxy-4-[(E)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] N,N-dimethylcarbamate
CID 98384918
[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4311561
[2-methoxy-4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 18836038
[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 7243346
2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
CID 4837017
2-hydroxy-5-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid
CID 6447057
[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 18835896
[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzenesulfonate
CID 2027424
[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methoxybenzoate
CID 2015493
(2Z)-2-[[5-(hydroxymethyl)-2,4-dimethoxyphenyl]methylidene]-1-benzofuran-3-one
CID 156676663

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [2-methoxy-4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-methylprop-2-enoate (CID 138756499) is [2-methoxy-4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-methoxy-4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-methoxy-4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(/C=C2\Oc3ccccc3C2=O)cc1OC.
What is the InChIKey of [2-methoxy-4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is NRESKVQNZORGDW-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H16O5/c1-12(2)20(22)25-16-9-8-13(10-17(16)23-3)11-18-19(21)14-6-4-5-7-15(14)24-18/h4-11H,1H2,2-3H3/b18-11-.
What are the key properties of [2-methoxy-4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-methylprop-2-enoate?
[2-methoxy-4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 336.34 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 138756499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).