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

C13H13NO3 — CID 139578176

IUPACmethyl 3-cyano-3-(3-ethoxyphenyl)prop-2-enoate
SMILESCCOc1cccc(C(C#N)=CC(=O)OC)c1
InChIInChI=1S/C13H13NO3/c1-3-17-12-6-4-5-10(7-12)11(9-14)8-13(15)16-2/h4-8H,3H2,1-2H3
InChIKeyIUSPJKNNMBZJMP-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.17
Rot. Bonds4

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

methyl 3-cyano-3-(3-ethoxyphenyl)prop-2-enoate (PubChem CID 139578176) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 3-cyano-3-(3-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-cyano-3-(3-ethoxyphenyl)prop-2-enoate
PubChem CID139578176
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namemethyl 3-cyano-3-(3-ethoxyphenyl)prop-2-enoate
SMILESCCOc1cccc(C(C#N)=CC(=O)OC)c1
InChIInChI=1S/C13H13NO3/c1-3-17-12-6-4-5-10(7-12)11(9-14)8-13(15)16-2/h4-8H,3H2,1-2H3
InChIKeyIUSPJKNNMBZJMP-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': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-ethoxybenzoate
CID 3267781
2-(3-ethoxyphenyl)-2-oxoacetaldehyde
CID 19004915
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]ethyl]benzamide
CID 4958095
methyl 3-cyano-3-(2-ethylphenyl)prop-2-enoate
CID 139577822
methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 19629055
3-(3-ethoxyphenyl)-3-oxopropanal
CID 55266464
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]phenyl]benzamide
CID 4958088
3-ethoxy-N-[3-[(3-ethoxybenzoyl)amino]propyl]benzamide
CID 4958099
3-ethoxy-N-prop-2-enylbenzamide
CID 4957446
(Z)-2-(3-methoxyphenyl)but-2-enenitrile
CID 10035075
2-amino-1-(3-ethoxyphenyl)-2-methoxyethanone
CID 123571041

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-3-(3-ethoxyphenyl)prop-2-enoate?
The IUPAC name of methyl 3-cyano-3-(3-ethoxyphenyl)prop-2-enoate (CID 139578176) is methyl 3-cyano-3-(3-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-cyano-3-(3-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl 3-cyano-3-(3-ethoxyphenyl)prop-2-enoate is CCOc1cccc(C(C#N)=CC(=O)OC)c1.
What is the InChIKey of methyl 3-cyano-3-(3-ethoxyphenyl)prop-2-enoate?
The InChIKey is IUSPJKNNMBZJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-17-12-6-4-5-10(7-12)11(9-14)8-13(15)16-2/h4-8H,3H2,1-2H3.
What are the key properties of methyl 3-cyano-3-(3-ethoxyphenyl)prop-2-enoate?
methyl 3-cyano-3-(3-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 3-cyano-3-(3-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 139578176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).