methyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate

C16H17NO4 — CID 9366058

IUPACmethyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate
SMILESCCCCOC(=O)/C(C#N)=C/c1ccccc1C(=O)OC
InChIInChI=1S/C16H17NO4/c1-3-4-9-21-15(18)13(11-17)10-12-7-5-6-8-14(12)16(19)20-2/h5-8,10H,3-4,9H2,1-2H3/b13-10+
InChIKeyTUNXCZLWOMYJHO-JLHYYAGUSA-N
MW287.32 g/mol
LogP2.72
Rot. Bonds6

About methyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate

methyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate (PubChem CID 9366058) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate
PubChem CID9366058
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Namemethyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate
SMILESCCCCOC(=O)/C(C#N)=C/c1ccccc1C(=O)OC
InChIInChI=1S/C16H17NO4/c1-3-4-9-21-15(18)13(11-17)10-12-7-5-6-8-14(12)16(19)20-2/h5-8,10H,3-4,9H2,1-2H3/b13-10+
InChIKeyTUNXCZLWOMYJHO-JLHYYAGUSA-N
XLogP2.72
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate 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 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
butyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 9447247
butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
CID 123231117
3-[(E)-2-cyano-3-oxo-3-propoxyprop-1-enyl]phthalic acid
CID 139578020
propyl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 139578130
butyl 2-cyano-3-thiophen-2-ylprop-2-enoate
CID 76862668
methyl 2-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 9365665
2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate
CID 2688488
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
2-methoxyethyl (Z)-2-cyano-3-(2-iodophenyl)prop-2-enoate
CID 2688487
methyl 2-[(E)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9366103

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate (CID 9366058) is methyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate is CCCCOC(=O)/C(C#N)=C/c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate?
The InChIKey is TUNXCZLWOMYJHO-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H17NO4/c1-3-4-9-21-15(18)13(11-17)10-12-7-5-6-8-14(12)16(19)20-2/h5-8,10H,3-4,9H2,1-2H3/b13-10+.
What are the key properties of methyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate?
methyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate has a molecular weight of 287.32 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 9366058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).