methyl (2E)-2-[5-(4-chlorophenyl)-3-oxofuran-2-ylidene]acetate

C13H9ClO4 — CID 2055326

IUPACmethyl (2E)-2-[5-(4-chlorophenyl)-3-oxofuran-2-ylidene]acetate
SMILESCOC(=O)/C=C1/OC(c2ccc(Cl)cc2)=CC1=O
InChIInChI=1S/C13H9ClO4/c1-17-13(16)7-12-10(15)6-11(18-12)8-2-4-9(14)5-3-8/h2-7H,1H3/b12-7+
InChIKeyNBYBSLZEZJKTKI-KPKJPENVSA-N
MW264.66 g/mol
LogP2.34
Rot. Bonds2

About methyl (2E)-2-[5-(4-chlorophenyl)-3-oxofuran-2-ylidene]acetate

methyl (2E)-2-[5-(4-chlorophenyl)-3-oxofuran-2-ylidene]acetate (PubChem CID 2055326) has the molecular formula C13H9ClO4 and a molecular weight of 264.66 g/mol. Its IUPAC name is methyl (2E)-2-[5-(4-chlorophenyl)-3-oxofuran-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[5-(4-chlorophenyl)-3-oxofuran-2-ylidene]acetate
PubChem CID2055326
Molecular FormulaC13H9ClO4
Molecular Weight264.66 g/mol
Exact Mass264.02
IUPAC Namemethyl (2E)-2-[5-(4-chlorophenyl)-3-oxofuran-2-ylidene]acetate
SMILESCOC(=O)/C=C1/OC(c2ccc(Cl)cc2)=CC1=O
InChIInChI=1S/C13H9ClO4/c1-17-13(16)7-12-10(15)6-11(18-12)8-2-4-9(14)5-3-8/h2-7H,1H3/b12-7+
InChIKeyNBYBSLZEZJKTKI-KPKJPENVSA-N
XLogP2.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.66
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_M(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-2-oxoethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 739576
(3-Oxo-5-phenyl-3H-furan-2-ylidene)-acetic acid methyl ester
CID 703030
Benzenemethanol, 4-chloro-, 1-acetate
CID 79407
Acetic acid, (3-oxo-5-phenyl-2(3H)-furanylidene)-, methyl ester
CID 703028
9-(4-Chlorophenyl)-6,10-dioxaspiro[4.5]dec-8-en-7-one
CID 752490
3-[(2-chloro-6-fluorobenzyl)oxy]-2-methyl-4H-pyran-4-one
CID 1490067
(2S,3R)-2-(4-chlorophenyl)-3-methyl-2,3-dihydropyran-6-one
CID 16725269
5-(4-chlorophenyl)-2,2-dimethylfuran-3(2H)-one
CID 14492343
2-Furanacetic acid, 2,3-dihydro-5-(4-chlorophenyl)-3-oxo-alpha,2,4-trichloro-, methyl ester
CID 3071909
Acetic acid, (4-methyl-3-oxo-5-phenyl-2(3H)-furanylidene)-, methyl ester
CID 5468708
Acetic acid, (4-chloro-5-(4-methylphenyl)-3-oxo-2(3H)furanylidene)-, methyl ester
CID 5468858
Acetic acid, (5-(4-methylphenyl)-3-oxo-2(3H)-furanylidene)-, ethyl ester
CID 5938177

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[5-(4-chlorophenyl)-3-oxofuran-2-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[5-(4-chlorophenyl)-3-oxofuran-2-ylidene]acetate (CID 2055326) is methyl (2E)-2-[5-(4-chlorophenyl)-3-oxofuran-2-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[5-(4-chlorophenyl)-3-oxofuran-2-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[5-(4-chlorophenyl)-3-oxofuran-2-ylidene]acetate is COC(=O)/C=C1/OC(c2ccc(Cl)cc2)=CC1=O.
What is the InChIKey of methyl (2E)-2-[5-(4-chlorophenyl)-3-oxofuran-2-ylidene]acetate?
The InChIKey is NBYBSLZEZJKTKI-KPKJPENVSA-N. The full InChI is InChI=1S/C13H9ClO4/c1-17-13(16)7-12-10(15)6-11(18-12)8-2-4-9(14)5-3-8/h2-7H,1H3/b12-7+.
What are the key properties of methyl (2E)-2-[5-(4-chlorophenyl)-3-oxofuran-2-ylidene]acetate?
methyl (2E)-2-[5-(4-chlorophenyl)-3-oxofuran-2-ylidene]acetate has a molecular weight of 264.66 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[5-(4-chlorophenyl)-3-oxofuran-2-ylidene]acetate is sourced from PubChem (CID 2055326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).