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

C14H11ClO4 — CID 5468858

IUPACmethyl (2E)-2-[4-chloro-5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate
SMILESCOC(=O)/C=C1/OC(c2ccc(C)cc2)=C(Cl)C1=O
InChIInChI=1S/C14H11ClO4/c1-8-3-5-9(6-4-8)14-12(15)13(17)10(19-14)7-11(16)18-2/h3-7H,1-2H3/b10-7+
InChIKeyIDLLDXHXWHEWIC-JXMROGBWSA-N
MW278.69 g/mol
LogP2.56
Rot. Bonds2

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

methyl (2E)-2-[4-chloro-5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate (PubChem CID 5468858) has the molecular formula C14H11ClO4 and a molecular weight of 278.69 g/mol. Its IUPAC name is methyl (2E)-2-[4-chloro-5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[4-chloro-5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate
PubChem CID5468858
Molecular FormulaC14H11ClO4
Molecular Weight278.69 g/mol
Exact Mass278.03
IUPAC Namemethyl (2E)-2-[4-chloro-5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate
SMILESCOC(=O)/C=C1/OC(c2ccc(C)cc2)=C(Cl)C1=O
InChIInChI=1S/C14H11ClO4/c1-8-3-5-9(6-4-8)14-12(15)13(17)10(19-14)7-11(16)18-2/h3-7H,1-2H3/b10-7+
InChIKeyIDLLDXHXWHEWIC-JXMROGBWSA-N
XLogP2.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_M(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[4-chloro-5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[4-chloro-5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate (CID 5468858) is methyl (2E)-2-[4-chloro-5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[4-chloro-5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[4-chloro-5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate is COC(=O)/C=C1/OC(c2ccc(C)cc2)=C(Cl)C1=O.
What is the InChIKey of methyl (2E)-2-[4-chloro-5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate?
The InChIKey is IDLLDXHXWHEWIC-JXMROGBWSA-N. The full InChI is InChI=1S/C14H11ClO4/c1-8-3-5-9(6-4-8)14-12(15)13(17)10(19-14)7-11(16)18-2/h3-7H,1-2H3/b10-7+.
What are the key properties of methyl (2E)-2-[4-chloro-5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate?
methyl (2E)-2-[4-chloro-5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate has a molecular weight of 278.69 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[4-chloro-5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate is sourced from PubChem (CID 5468858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).