(2Z)-2-[(2-butoxyphenyl)methylidene]-5-chloro-1-benzofuran-3-one

C19H17ClO3 — CID 18823500

IUPAC(2Z)-2-[(2-butoxyphenyl)methylidene]-5-chloro-1-benzofuran-3-one
SMILESCCCCOc1ccccc1/C=C1\Oc2ccc(Cl)cc2C1=O
InChIInChI=1S/C19H17ClO3/c1-2-3-10-22-16-7-5-4-6-13(16)11-18-19(21)15-12-14(20)8-9-17(15)23-18/h4-9,11-12H,2-3,10H2,1H3/b18-11-
InChIKeyXOFFLWBAFSUGNZ-WQRHYEAKSA-N
MW328.80 g/mol
LogP5.14
Rot. Bonds5

About (2Z)-2-[(2-butoxyphenyl)methylidene]-5-chloro-1-benzofuran-3-one

(2Z)-2-[(2-butoxyphenyl)methylidene]-5-chloro-1-benzofuran-3-one (PubChem CID 18823500) has the molecular formula C19H17ClO3 and a molecular weight of 328.80 g/mol. Its IUPAC name is (2Z)-2-[(2-butoxyphenyl)methylidene]-5-chloro-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2-butoxyphenyl)methylidene]-5-chloro-1-benzofuran-3-one
PubChem CID18823500
Molecular FormulaC19H17ClO3
Molecular Weight328.80 g/mol
Exact Mass328.09
IUPAC Name(2Z)-2-[(2-butoxyphenyl)methylidene]-5-chloro-1-benzofuran-3-one
SMILESCCCCOc1ccccc1/C=C1\Oc2ccc(Cl)cc2C1=O
InChIInChI=1S/C19H17ClO3/c1-2-3-10-22-16-7-5-4-6-13(16)11-18-19(21)15-12-14(20)8-9-17(15)23-18/h4-9,11-12H,2-3,10H2,1H3/b18-11-
InChIKeyXOFFLWBAFSUGNZ-WQRHYEAKSA-N
XLogP5.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.80
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(2-butoxyphenyl)methylidene]-5-methyl-1-benzofuran-3-one
CID 18823569
(2Z)-5-chloro-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 18823459
(2Z)-5-chloro-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one
CID 18823473
6-[(2,4-dichlorophenyl)methoxy]-2-[(2-ethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5265863
(2Z)-5-chloro-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one
CID 18823633
(2Z)-6-[(4-chlorophenyl)methoxy]-2-[(2-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 19261037
(2Z)-5-chloro-2-[[4-(3-methylbutoxy)phenyl]methylidene]-1-benzofuran-3-one
CID 18823505
[2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
CID 5264673
(2Z)-5-chloro-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one
CID 18823474
2-[[2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 5266365
(2Z)-5-chloro-2-[(4-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 18823460
(2Z)-5-chloro-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one
CID 18823639

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-butoxyphenyl)methylidene]-5-chloro-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(2-butoxyphenyl)methylidene]-5-chloro-1-benzofuran-3-one (CID 18823500) is (2Z)-2-[(2-butoxyphenyl)methylidene]-5-chloro-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(2-butoxyphenyl)methylidene]-5-chloro-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(2-butoxyphenyl)methylidene]-5-chloro-1-benzofuran-3-one is CCCCOc1ccccc1/C=C1\Oc2ccc(Cl)cc2C1=O.
What is the InChIKey of (2Z)-2-[(2-butoxyphenyl)methylidene]-5-chloro-1-benzofuran-3-one?
The InChIKey is XOFFLWBAFSUGNZ-WQRHYEAKSA-N. The full InChI is InChI=1S/C19H17ClO3/c1-2-3-10-22-16-7-5-4-6-13(16)11-18-19(21)15-12-14(20)8-9-17(15)23-18/h4-9,11-12H,2-3,10H2,1H3/b18-11-.
What are the key properties of (2Z)-2-[(2-butoxyphenyl)methylidene]-5-chloro-1-benzofuran-3-one?
(2Z)-2-[(2-butoxyphenyl)methylidene]-5-chloro-1-benzofuran-3-one has a molecular weight of 328.80 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-butoxyphenyl)methylidene]-5-chloro-1-benzofuran-3-one is sourced from PubChem (CID 18823500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).