(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylic acid

C16H9ClO4 — CID 97033870

IUPAC(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)/C(=C/c1cccc(Cl)c1)O2
InChIInChI=1S/C16H9ClO4/c17-11-3-1-2-9(6-11)7-14-15(18)12-8-10(16(19)20)4-5-13(12)21-14/h1-8H,(H,19,20)/b14-7-
InChIKeyQNRBMSDFFFZHHI-AUWJEWJLSA-N
MW300.70 g/mol
LogP3.65
Rot. Bonds2

About (2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylic acid

(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylic acid (PubChem CID 97033870) has the molecular formula C16H9ClO4 and a molecular weight of 300.70 g/mol. Its IUPAC name is (2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylic acid
PubChem CID97033870
Molecular FormulaC16H9ClO4
Molecular Weight300.70 g/mol
Exact Mass300.02
IUPAC Name(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)/C(=C/c1cccc(Cl)c1)O2
InChIInChI=1S/C16H9ClO4/c17-11-3-1-2-9(6-11)7-14-15(18)12-8-10(16(19)20)4-5-13(12)21-14/h1-8H,(H,19,20)/b14-7-
InChIKeyQNRBMSDFFFZHHI-AUWJEWJLSA-N
XLogP3.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[[3-[formyl(propan-2-yl)amino]phenyl]methylidene]-3-oxo-1-benzofuran-5-carboxylic acid
CID 88686426
(2E)-2-[(3-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 127256784
3-[(Z)-(5-ethyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid
CID 13319807
(2E)-2-[(3-chlorophenyl)methylidene]-5-methoxy-1-benzofuran-3-one
CID 11108930
(2Z)-2-[(3-chlorophenyl)methylidene]-5-(methoxymethoxy)-1-benzofuran-3-one
CID 141294219
[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 2024380
[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 2020626
5-chloro-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 3726205
(2Z)-5-chloro-2-[(4-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 18823460
1-benzylidene-3-oxo-2-benzofuran-5-carboxylic acid
CID 54100217
methyl (2S)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 162809644
(2Z)-5-chloro-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 18823459

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylic acid?
The IUPAC name of (2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylic acid (CID 97033870) is (2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for (2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylic acid?
The canonical SMILES for (2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)/C(=C/c1cccc(Cl)c1)O2.
What is the InChIKey of (2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylic acid?
The InChIKey is QNRBMSDFFFZHHI-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H9ClO4/c17-11-3-1-2-9(6-11)7-14-15(18)12-8-10(16(19)20)4-5-13(12)21-14/h1-8H,(H,19,20)/b14-7-.
What are the key properties of (2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylic acid?
(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylic acid has a molecular weight of 300.70 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 97033870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).