ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate

C16H19NO3 — CID 4778537

IUPACethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
SMILESCCCCOc1ccccc1C=C(C#N)C(=O)OCC
InChIInChI=1S/C16H19NO3/c1-3-5-10-20-15-9-7-6-8-13(15)11-14(12-17)16(18)19-4-2/h6-9,11H,3-5,10H2,1-2H3
InChIKeyUGYFGFJHCYLRNV-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.34
Rot. Bonds7

About ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate

ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate (PubChem CID 4778537) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
PubChem CID4778537
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
SMILESCCCCOc1ccccc1C=C(C#N)C(=O)OCC
InChIInChI=1S/C16H19NO3/c1-3-5-10-20-15-9-7-6-8-13(15)11-14(12-17)16(18)19-4-2/h6-9,11H,3-5,10H2,1-2H3
InChIKeyUGYFGFJHCYLRNV-UHFFFAOYSA-N
XLogP3.34
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.34
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'}

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Related Compounds

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
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
propyl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 139578130
2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6209414
(E)-3-(2-butoxyphenyl)-2-cyanoprop-2-enethioamide
CID 6211795
3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide
CID 3986173
ethyl (E)-2-cyano-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoate
CID 166403515
propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 3388986
propan-2-yl (Z)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 23007455
[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 6524660
2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 3287238
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate (CID 4778537) is ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate is CCCCOc1ccccc1C=C(C#N)C(=O)OCC.
What is the InChIKey of ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate?
The InChIKey is UGYFGFJHCYLRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-5-10-20-15-9-7-6-8-13(15)11-14(12-17)16(18)19-4-2/h6-9,11H,3-5,10H2,1-2H3.
What are the key properties of ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate?
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate has a molecular weight of 273.33 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 4778537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).