(2Z)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one

C22H15ClO4 — CID 177377469

IUPAC(2Z)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one
SMILESO=C1/C(=C/c2cccc(OCc3cccc(Cl)c3)c2)Oc2cc(O)ccc21
InChIInChI=1S/C22H15ClO4/c23-16-5-1-4-15(9-16)13-26-18-6-2-3-14(10-18)11-21-22(25)19-8-7-17(24)12-20(19)27-21/h1-12,24H,13H2/b21-11-
InChIKeyUXPLUBCJOXYHRI-NHDPSOOVSA-N
MW378.81 g/mol
LogP5.24
Rot. Bonds4

About (2Z)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one

(2Z)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one (PubChem CID 177377469) has the molecular formula C22H15ClO4 and a molecular weight of 378.81 g/mol. Its IUPAC name is (2Z)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one
PubChem CID177377469
Molecular FormulaC22H15ClO4
Molecular Weight378.81 g/mol
Exact Mass378.07
IUPAC Name(2Z)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one
SMILESO=C1/C(=C/c2cccc(OCc3cccc(Cl)c3)c2)Oc2cc(O)ccc21
InChIInChI=1S/C22H15ClO4/c23-16-5-1-4-15(9-16)13-26-18-6-2-3-14(10-18)11-21-22(25)19-8-7-17(24)12-20(19)27-21/h1-12,24H,13H2/b21-11-
InChIKeyUXPLUBCJOXYHRI-NHDPSOOVSA-N
XLogP5.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.81
LogP ≤ 55.24
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

2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861252
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 6316690
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 6220405
(2Z)-6-[(3-chlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 2022262
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 19261025
(2Z)-2-[(3-chlorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 6532552
6-[(3-chlorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 5177321
2-[(3-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 4861152
(2Z)-6-[(4-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2019420
6-[(3-chlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3691846
(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 941626
6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3810008

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one (CID 177377469) is (2Z)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one is O=C1/C(=C/c2cccc(OCc3cccc(Cl)c3)c2)Oc2cc(O)ccc21.
What is the InChIKey of (2Z)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one?
The InChIKey is UXPLUBCJOXYHRI-NHDPSOOVSA-N. The full InChI is InChI=1S/C22H15ClO4/c23-16-5-1-4-15(9-16)13-26-18-6-2-3-14(10-18)11-21-22(25)19-8-7-17(24)12-20(19)27-21/h1-12,24H,13H2/b21-11-.
What are the key properties of (2Z)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one?
(2Z)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one has a molecular weight of 378.81 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 177377469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).