butyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate

C17H21NO3 — CID 90282550

IUPACbutyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate
SMILESCCCCOC(=O)C(C#N)=C(CC)c1ccc(OC)cc1
InChIInChI=1S/C17H21NO3/c1-4-6-11-21-17(19)16(12-18)15(5-2)13-7-9-14(20-3)10-8-13/h7-10H,4-6,11H2,1-3H3
InChIKeyWMHBRKLXGJLKEC-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.73
Rot. Bonds7

About butyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate

butyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate (PubChem CID 90282550) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is butyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate.

Molecular Properties

Compound Namebutyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate
PubChem CID90282550
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namebutyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate
SMILESCCCCOC(=O)C(C#N)=C(CC)c1ccc(OC)cc1
InChIInChI=1S/C17H21NO3/c1-4-6-11-21-17(19)16(12-18)15(5-2)13-7-9-14(20-3)10-8-13/h7-10H,4-6,11H2,1-3H3
InChIKeyWMHBRKLXGJLKEC-UHFFFAOYSA-N
XLogP3.73
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 butyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate 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

butyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate
CID 18721051
2-cyano-3-(4-methoxyphenyl)non-2-enoic acid
CID 67796331
2-[1-(4-methoxyphenyl)propylidene]propanedinitrile
CID 82309101
butyl (E)-2,3-difluoro-3-(4-methoxyphenyl)prop-2-enoate
CID 100959749
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
[3-[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxy-2,2-bis[[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxymethyl]propyl] 2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoate
CID 155757367
icosyl 4-methoxybenzoate
CID 71438594
2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267
2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate
CID 143775428
methyl (Z)-3-(4-methoxyphenyl)-2-methylpent-2-enoate
CID 11053577
2-cyano-3-(4-methoxyphenyl)but-2-enamide
CID 5153465

Frequently Asked Questions

What is the IUPAC name of butyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate?
The IUPAC name of butyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate (CID 90282550) is butyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate.
What is the SMILES notation for butyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate?
The canonical SMILES for butyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate is CCCCOC(=O)C(C#N)=C(CC)c1ccc(OC)cc1.
What is the InChIKey of butyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate?
The InChIKey is WMHBRKLXGJLKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-6-11-21-17(19)16(12-18)15(5-2)13-7-9-14(20-3)10-8-13/h7-10H,4-6,11H2,1-3H3.
What are the key properties of butyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate?
butyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate has a molecular weight of 287.36 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate is sourced from PubChem (CID 90282550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).