methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate

C13H13NO3 — CID 3512526

IUPACmethyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(C=C(C#N)C(=O)OC)cc1
InChIInChI=1S/C13H13NO3/c1-3-17-12-6-4-10(5-7-12)8-11(9-14)13(15)16-2/h4-8H,3H2,1-2H3
InChIKeyNVFUPQICYPFUEU-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.17
Rot. Bonds4

About methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate

methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 3512526) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID3512526
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namemethyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(C=C(C#N)C(=O)OC)cc1
InChIInChI=1S/C13H13NO3/c1-3-17-12-6-4-10(5-7-12)8-11(9-14)13(15)16-2/h4-8H,3H2,1-2H3
InChIKeyNVFUPQICYPFUEU-UHFFFAOYSA-N
XLogP2.17
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.17
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-ethoxyphenyl)prop-2-enoic acid
CID 3557192
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 2426900
methyl 2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 5047473
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 19175082
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884636
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537668
methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 67839057
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884843
bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate
CID 67930889
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884613
methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate
CID 19183366

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (CID 3512526) is methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(C=C(C#N)C(=O)OC)cc1.
What is the InChIKey of methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is NVFUPQICYPFUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-17-12-6-4-10(5-7-12)8-11(9-14)13(15)16-2/h4-8H,3H2,1-2H3.
What are the key properties of methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 231.25 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3512526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).