(2Z)-2-[[5-(hydroxymethyl)-2,4-dimethoxyphenyl]methylidene]-1-benzofuran-3-one

C18H16O5 — CID 156676663

IUPAC(2Z)-2-[[5-(hydroxymethyl)-2,4-dimethoxyphenyl]methylidene]-1-benzofuran-3-one
SMILESCOc1cc(OC)c(CO)cc1/C=C1\Oc2ccccc2C1=O
InChIInChI=1S/C18H16O5/c1-21-15-9-16(22-2)12(10-19)7-11(15)8-17-18(20)13-5-3-4-6-14(13)23-17/h3-9,19H,10H2,1-2H3/b17-8-
InChIKeyFVYCNPNWIQYLAC-IUXPMGMMSA-N
MW312.32 g/mol
LogP2.81
Rot. Bonds4

About (2Z)-2-[[5-(hydroxymethyl)-2,4-dimethoxyphenyl]methylidene]-1-benzofuran-3-one

(2Z)-2-[[5-(hydroxymethyl)-2,4-dimethoxyphenyl]methylidene]-1-benzofuran-3-one (PubChem CID 156676663) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is (2Z)-2-[[5-(hydroxymethyl)-2,4-dimethoxyphenyl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[[5-(hydroxymethyl)-2,4-dimethoxyphenyl]methylidene]-1-benzofuran-3-one
PubChem CID156676663
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name(2Z)-2-[[5-(hydroxymethyl)-2,4-dimethoxyphenyl]methylidene]-1-benzofuran-3-one
SMILESCOc1cc(OC)c(CO)cc1/C=C1\Oc2ccccc2C1=O
InChIInChI=1S/C18H16O5/c1-21-15-9-16(22-2)12(10-19)7-11(15)8-17-18(20)13-5-3-4-6-14(13)23-17/h3-9,19H,10H2,1-2H3/b17-8-
InChIKeyFVYCNPNWIQYLAC-IUXPMGMMSA-N
XLogP2.81
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[5-(hydroxymethyl)-2,4-dimethoxyphenyl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[[5-(hydroxymethyl)-2,4-dimethoxyphenyl]methylidene]-1-benzofuran-3-one (CID 156676663) is (2Z)-2-[[5-(hydroxymethyl)-2,4-dimethoxyphenyl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[[5-(hydroxymethyl)-2,4-dimethoxyphenyl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[[5-(hydroxymethyl)-2,4-dimethoxyphenyl]methylidene]-1-benzofuran-3-one is COc1cc(OC)c(CO)cc1/C=C1\Oc2ccccc2C1=O.
What is the InChIKey of (2Z)-2-[[5-(hydroxymethyl)-2,4-dimethoxyphenyl]methylidene]-1-benzofuran-3-one?
The InChIKey is FVYCNPNWIQYLAC-IUXPMGMMSA-N. The full InChI is InChI=1S/C18H16O5/c1-21-15-9-16(22-2)12(10-19)7-11(15)8-17-18(20)13-5-3-4-6-14(13)23-17/h3-9,19H,10H2,1-2H3/b17-8-.
What are the key properties of (2Z)-2-[[5-(hydroxymethyl)-2,4-dimethoxyphenyl]methylidene]-1-benzofuran-3-one?
(2Z)-2-[[5-(hydroxymethyl)-2,4-dimethoxyphenyl]methylidene]-1-benzofuran-3-one has a molecular weight of 312.32 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[5-(hydroxymethyl)-2,4-dimethoxyphenyl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 156676663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).