5-chloro-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-1-benzofuran-3-one

C18H15ClO4 — CID 171131542

IUPAC5-chloro-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-1-benzofuran-3-one
SMILESCOc1cc(C=C2Oc3cc(C)c(Cl)c(C)c3C2=O)ccc1O
InChIInChI=1S/C18H15ClO4/c1-9-6-14-16(10(2)17(9)19)18(21)15(23-14)8-11-4-5-12(20)13(7-11)22-3/h4-8,20H,1-3H3
InChIKeyLWEMEEGSPSQGQI-UHFFFAOYSA-N
MW330.77 g/mol
LogP4.29
Rot. Bonds2

About 5-chloro-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-1-benzofuran-3-one

5-chloro-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-1-benzofuran-3-one (PubChem CID 171131542) has the molecular formula C18H15ClO4 and a molecular weight of 330.77 g/mol. Its IUPAC name is 5-chloro-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-1-benzofuran-3-one.

Molecular Properties

Compound Name5-chloro-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-1-benzofuran-3-one
PubChem CID171131542
Molecular FormulaC18H15ClO4
Molecular Weight330.77 g/mol
Exact Mass330.07
IUPAC Name5-chloro-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-1-benzofuran-3-one
SMILESCOc1cc(C=C2Oc3cc(C)c(Cl)c(C)c3C2=O)ccc1O
InChIInChI=1S/C18H15ClO4/c1-9-6-14-16(10(2)17(9)19)18(21)15(23-14)8-11-4-5-12(20)13(7-11)22-3/h4-8,20H,1-3H3
InChIKeyLWEMEEGSPSQGQI-UHFFFAOYSA-N
XLogP4.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-benzylidene-5-chloro-4,6-dimethyl-1-benzofuran-3-one
CID 163322912
8-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-methylfuro[2,3-h]chromene-2,9-dione
CID 6618517
methyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate
CID 6535313
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4,5-dimethoxy-1-benzofuran-3-one
CID 10382733
(2Z)-2-[(4-hydroxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one
CID 11949446
methane;(2Z)-4-methoxy-6-methyl-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 157455661
(2Z)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 17476607
[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274265
(8Z)-8-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-methylfuro[2,3-h]chromene-2,9-dione
CID 162676744
(2Z)-2-[(3,5-dichlorophenyl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one
CID 71687808
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 6123196
(2E,6E)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 127025747

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-1-benzofuran-3-one?
The IUPAC name of 5-chloro-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-1-benzofuran-3-one (CID 171131542) is 5-chloro-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-1-benzofuran-3-one.
What is the SMILES notation for 5-chloro-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-1-benzofuran-3-one?
The canonical SMILES for 5-chloro-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-1-benzofuran-3-one is COc1cc(C=C2Oc3cc(C)c(Cl)c(C)c3C2=O)ccc1O.
What is the InChIKey of 5-chloro-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-1-benzofuran-3-one?
The InChIKey is LWEMEEGSPSQGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO4/c1-9-6-14-16(10(2)17(9)19)18(21)15(23-14)8-11-4-5-12(20)13(7-11)22-3/h4-8,20H,1-3H3.
What are the key properties of 5-chloro-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-1-benzofuran-3-one?
5-chloro-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-1-benzofuran-3-one has a molecular weight of 330.77 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-1-benzofuran-3-one is sourced from PubChem (CID 171131542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).