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

C14H12O4 — CID 6369404

IUPACmethyl (2Z)-2-[5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate
SMILESCOC(=O)/C=C1\OC(c2ccc(C)cc2)=CC1=O
InChIInChI=1S/C14H12O4/c1-9-3-5-10(6-4-9)12-7-11(15)13(18-12)8-14(16)17-2/h3-8H,1-2H3/b13-8-
InChIKeyVEIIXMIJRSTZOE-JYRVWZFOSA-N
MW244.25 g/mol
LogP1.99
Rot. Bonds2

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

methyl (2Z)-2-[5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate (PubChem CID 6369404) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is methyl (2Z)-2-[5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate
PubChem CID6369404
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Namemethyl (2Z)-2-[5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate
SMILESCOC(=O)/C=C1\OC(c2ccc(C)cc2)=CC1=O
InChIInChI=1S/C14H12O4/c1-9-3-5-10(6-4-9)12-7-11(15)13(18-12)8-14(16)17-2/h3-8H,1-2H3/b13-8-
InChIKeyVEIIXMIJRSTZOE-JYRVWZFOSA-N
XLogP1.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.99
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

methyl (2Z)-2-[5-(4-ethoxyphenyl)-3-oxofuran-2-ylidene]acetate
CID 6509816
methyl (2E)-2-[(3E)-3-(benzhydrylidenehydrazinylidene)-5-(4-methylphenyl)furan-2-ylidene]acetate
CID 23726954
methyl (2Z)-2-bromo-2-[5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate
CID 3073478
methyl (2E)-2-[5-(4-methoxyphenyl)-4-methyl-3-oxofuran-2-ylidene]acetate
CID 6366581
methyl 2-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)acetate
CID 85213113
methyl (2Z)-4-(4-chlorophenyl)-6-(dimethylamino)-2-(2-methoxy-2-oxoethylidene)pyran-3-carboxylate
CID 134921442
(2E)-5-(4-methylphenyl)-2-[(E)-phenacylidenehydrazinylidene]furan-3-one
CID 18526539
methyl 2-[tris(4-methylphenyl)-λ5-phosphanylidene]acetate
CID 139880255
ethyl (2Z)-2-(6-methyl-3-oxo-2-benzofuran-1-ylidene)acetate
CID 125464108
(4-methylphenyl) 4-[4-[2,6-bis[4-(4-methylphenoxy)carbonylphenyl]pyran-4-ylidene]-6-[4-(4-methylphenoxy)carbonylphenyl]pyran-2-yl]benzoate
CID 54292392
actinium;[(Z)-3-methoxy-1-(4-methylphenyl)-3-oxoprop-1-enyl]azanide
CID 59082650
methyl (E)-3-[5-(4-methylphenyl)-3-pyridinyl]prop-2-enoate
CID 86756173

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate (CID 6369404) is methyl (2Z)-2-[5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate is COC(=O)/C=C1\OC(c2ccc(C)cc2)=CC1=O.
What is the InChIKey of methyl (2Z)-2-[5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate?
The InChIKey is VEIIXMIJRSTZOE-JYRVWZFOSA-N. The full InChI is InChI=1S/C14H12O4/c1-9-3-5-10(6-4-9)12-7-11(15)13(18-12)8-14(16)17-2/h3-8H,1-2H3/b13-8-.
What are the key properties of methyl (2Z)-2-[5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate?
methyl (2Z)-2-[5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate has a molecular weight of 244.25 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetate is sourced from PubChem (CID 6369404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).