propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate

C15H17NO3 — CID 3388986

IUPACpropan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1C=C(C#N)C(=O)OC(C)C
InChIInChI=1S/C15H17NO3/c1-4-18-14-8-6-5-7-12(14)9-13(10-16)15(17)19-11(2)3/h5-9,11H,4H2,1-3H3
InChIKeyGYRIRUHXNXCQMQ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.94
Rot. Bonds5

About propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate

propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate (PubChem CID 3388986) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
PubChem CID3388986
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namepropan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1C=C(C#N)C(=O)OC(C)C
InChIInChI=1S/C15H17NO3/c1-4-18-14-8-6-5-7-12(14)9-13(10-16)15(17)19-11(2)3/h5-9,11H,4H2,1-3H3
InChIKeyGYRIRUHXNXCQMQ-UHFFFAOYSA-N
XLogP2.94
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.94
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'}

Analyze propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-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

propan-2-yl (Z)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 23007455
propyl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 139578130
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
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
propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
CID 139577993
propan-2-yl 2-cyano-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
CID 75693032
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6209414
2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 3287238
propan-2-yl 3-(2-ethoxyphenyl)prop-2-enoate
CID 77493840
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
(E)-N-butan-2-yl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19206765

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate?
The IUPAC name of propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate (CID 3388986) is propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate is CCOc1ccccc1C=C(C#N)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate?
The InChIKey is GYRIRUHXNXCQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-4-18-14-8-6-5-7-12(14)9-13(10-16)15(17)19-11(2)3/h5-9,11H,4H2,1-3H3.
What are the key properties of propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate?
propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate has a molecular weight of 259.31 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3388986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).