(2Z)-2-[(3-chlorophenyl)methylidene]-5-(methoxymethoxy)-1-benzofuran-3-one

C17H13ClO4 — CID 141294219

IUPAC(2Z)-2-[(3-chlorophenyl)methylidene]-5-(methoxymethoxy)-1-benzofuran-3-one
SMILESCOCOc1ccc2c(c1)C(=O)/C(=C/c1cccc(Cl)c1)O2
InChIInChI=1S/C17H13ClO4/c1-20-10-21-13-5-6-15-14(9-13)17(19)16(22-15)8-11-3-2-4-12(18)7-11/h2-9H,10H2,1H3/b16-8-
InChIKeyRIKAPRVTRUKHPX-PXNMLYILSA-N
MW316.74 g/mol
LogP3.94
Rot. Bonds4

About (2Z)-2-[(3-chlorophenyl)methylidene]-5-(methoxymethoxy)-1-benzofuran-3-one

(2Z)-2-[(3-chlorophenyl)methylidene]-5-(methoxymethoxy)-1-benzofuran-3-one (PubChem CID 141294219) has the molecular formula C17H13ClO4 and a molecular weight of 316.74 g/mol. Its IUPAC name is (2Z)-2-[(3-chlorophenyl)methylidene]-5-(methoxymethoxy)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3-chlorophenyl)methylidene]-5-(methoxymethoxy)-1-benzofuran-3-one
PubChem CID141294219
Molecular FormulaC17H13ClO4
Molecular Weight316.74 g/mol
Exact Mass316.05
IUPAC Name(2Z)-2-[(3-chlorophenyl)methylidene]-5-(methoxymethoxy)-1-benzofuran-3-one
SMILESCOCOc1ccc2c(c1)C(=O)/C(=C/c1cccc(Cl)c1)O2
InChIInChI=1S/C17H13ClO4/c1-20-10-21-13-5-6-15-14(9-13)17(19)16(22-15)8-11-3-2-4-12(18)7-11/h2-9H,10H2,1H3/b16-8-
InChIKeyRIKAPRVTRUKHPX-PXNMLYILSA-N
XLogP3.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(3-chlorophenyl)methylidene]-5-methoxy-1-benzofuran-3-one
CID 11108930
(2Z)-2-[(3-chlorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 6532552
2-[(3-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 4861152
(2E)-2-[(3-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 127256784
2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861252
(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylic acid
CID 97033870
(2E)-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one
CID 11759008
(2Z)-5-chloro-2-[[4-(3-methylbutoxy)phenyl]methylidene]-1-benzofuran-3-one
CID 18823505
methyl (2S)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 162809644
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 6316690
(2Z)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 177377469
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 19261025

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-chlorophenyl)methylidene]-5-(methoxymethoxy)-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(3-chlorophenyl)methylidene]-5-(methoxymethoxy)-1-benzofuran-3-one (CID 141294219) is (2Z)-2-[(3-chlorophenyl)methylidene]-5-(methoxymethoxy)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(3-chlorophenyl)methylidene]-5-(methoxymethoxy)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(3-chlorophenyl)methylidene]-5-(methoxymethoxy)-1-benzofuran-3-one is COCOc1ccc2c(c1)C(=O)/C(=C/c1cccc(Cl)c1)O2.
What is the InChIKey of (2Z)-2-[(3-chlorophenyl)methylidene]-5-(methoxymethoxy)-1-benzofuran-3-one?
The InChIKey is RIKAPRVTRUKHPX-PXNMLYILSA-N. The full InChI is InChI=1S/C17H13ClO4/c1-20-10-21-13-5-6-15-14(9-13)17(19)16(22-15)8-11-3-2-4-12(18)7-11/h2-9H,10H2,1H3/b16-8-.
What are the key properties of (2Z)-2-[(3-chlorophenyl)methylidene]-5-(methoxymethoxy)-1-benzofuran-3-one?
(2Z)-2-[(3-chlorophenyl)methylidene]-5-(methoxymethoxy)-1-benzofuran-3-one has a molecular weight of 316.74 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-chlorophenyl)methylidene]-5-(methoxymethoxy)-1-benzofuran-3-one is sourced from PubChem (CID 141294219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).