methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate

C16H19NO3 — CID 2426900

IUPACmethyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C16H19NO3/c1-12(2)8-9-20-15-6-4-13(5-7-15)10-14(11-17)16(18)19-3/h4-7,10,12H,8-9H2,1-3H3/b14-10+
InChIKeyNFFGKTUMWLDDHN-GXDHUFHOSA-N
MW273.33 g/mol
LogP3.19
Rot. Bonds6

About methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate

methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate (PubChem CID 2426900) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
PubChem CID2426900
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C16H19NO3/c1-12(2)8-9-20-15-6-4-13(5-7-15)10-14(11-17)16(18)19-3/h4-7,10,12H,8-9H2,1-3H3/b14-10+
InChIKeyNFFGKTUMWLDDHN-GXDHUFHOSA-N
XLogP3.19
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4816639
(2Z,4R)-4-methyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxohexanenitrile
CID 52532242
4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile
CID 3618814
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
(Z)-2-cyano-3-[4-(3-methylbutoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 78786079
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 2343392
2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4809578
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
methyl 2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 5047473
(4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 2792690
methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 67839057
bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate
CID 67930889

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate (CID 2426900) is methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate is COC(=O)/C(C#N)=C/c1ccc(OCCC(C)C)cc1.
What is the InChIKey of methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate?
The InChIKey is NFFGKTUMWLDDHN-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H19NO3/c1-12(2)8-9-20-15-6-4-13(5-7-15)10-14(11-17)16(18)19-3/h4-7,10,12H,8-9H2,1-3H3/b14-10+.
What are the key properties of methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate?
methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate has a molecular weight of 273.33 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 2426900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).