ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate

C14H16O4 — CID 5388605

IUPACethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C\c1ccc(OC)cc1)C(C)=O
InChIInChI=1S/C14H16O4/c1-4-18-14(16)13(10(2)15)9-11-5-7-12(17-3)8-6-11/h5-9H,4H2,1-3H3/b13-9-
InChIKeyMXDVNECCWOURRH-LCYFTJDESA-N
MW248.28 g/mol
LogP2.23
Rot. Bonds5

About ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate

ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate (PubChem CID 5388605) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
PubChem CID5388605
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C\c1ccc(OC)cc1)C(C)=O
InChIInChI=1S/C14H16O4/c1-4-18-14(16)13(10(2)15)9-11-5-7-12(17-3)8-6-11/h5-9H,4H2,1-3H3/b13-9-
InChIKeyMXDVNECCWOURRH-LCYFTJDESA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614
ethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate
CID 54111479
methyl (Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 70545359
2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate
CID 21235502
ethyl 3,4-bis(4-methoxyphenyl)but-3-enoate
CID 67000278
1-O-(2-methylbutyl) 3-O-(2-methylpropyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate
CID 146213456
ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(4-methoxyphenyl)-3-methylidenepent-4-enoate
CID 135035032
ethyl 4-(4-methoxyphenyl)-2-methylbuta-2,3-dienoate
CID 11253262
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
CID 139668772
(Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enal
CID 46183091
ethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate
CID 10083633

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate (CID 5388605) is ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate is CCOC(=O)/C(=C\c1ccc(OC)cc1)C(C)=O.
What is the InChIKey of ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate?
The InChIKey is MXDVNECCWOURRH-LCYFTJDESA-N. The full InChI is InChI=1S/C14H16O4/c1-4-18-14(16)13(10(2)15)9-11-5-7-12(17-3)8-6-11/h5-9H,4H2,1-3H3/b13-9-.
What are the key properties of ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate?
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate has a molecular weight of 248.28 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 5388605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).