[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate

C18H14ClNO4 — CID 2031611

IUPAC[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc2c(c1)O/C(=C/c1ccccc1Cl)C2=O
InChIInChI=1S/C18H14ClNO4/c1-20(2)18(22)23-12-7-8-13-15(10-12)24-16(17(13)21)9-11-5-3-4-6-14(11)19/h3-10H,1-2H3/b16-9+
InChIKeyOPOGZDVWQAFPCD-CXUHLZMHSA-N
MW343.77 g/mol
LogP4.02
Rot. Bonds2

About [(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate

[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate (PubChem CID 2031611) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is [(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
PubChem CID2031611
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Name[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc2c(c1)O/C(=C/c1ccccc1Cl)C2=O
InChIInChI=1S/C18H14ClNO4/c1-20(2)18(22)23-12-7-8-13-15(10-12)24-16(17(13)21)9-11-5-3-4-6-14(11)19/h3-10H,1-2H3/b16-9+
InChIKeyOPOGZDVWQAFPCD-CXUHLZMHSA-N
XLogP4.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 5263943
[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclohexanecarboxylate
CID 5264752
[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate
CID 6198889
ethyl 2-[[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 5266920
4-[[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
CID 163163647
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 3993261
[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 2027965
[(2E)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 2022306
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-chlorobenzoate
CID 18835966
[2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-phenylprop-2-enoate
CID 4729584
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 5264821
[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 5265177

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate?
The IUPAC name of [(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate (CID 2031611) is [(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccc2c(c1)O/C(=C/c1ccccc1Cl)C2=O.
What is the InChIKey of [(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate?
The InChIKey is OPOGZDVWQAFPCD-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H14ClNO4/c1-20(2)18(22)23-12-7-8-13-15(10-12)24-16(17(13)21)9-11-5-3-4-6-14(11)19/h3-10H,1-2H3/b16-9+.
What are the key properties of [(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate?
[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate has a molecular weight of 343.77 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 2031611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).