propan-2-yl (E)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate

C16H19NO4 — CID 840757

IUPACpropan-2-yl (E)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate
SMILESCOc1ccc(/C(C)=C(\C#N)C(=O)OC(C)C)cc1OC
InChIInChI=1S/C16H19NO4/c1-10(2)21-16(18)13(9-17)11(3)12-6-7-14(19-4)15(8-12)20-5/h6-8,10H,1-5H3/b13-11+
InChIKeyYXPDFLOVZKUUFW-ACCUITESSA-N
MW289.33 g/mol
LogP2.95
Rot. Bonds5

About propan-2-yl (E)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate

propan-2-yl (E)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate (PubChem CID 840757) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is propan-2-yl (E)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate
PubChem CID840757
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namepropan-2-yl (E)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate
SMILESCOc1ccc(/C(C)=C(\C#N)C(=O)OC(C)C)cc1OC
InChIInChI=1S/C16H19NO4/c1-10(2)21-16(18)13(9-17)11(3)12-6-7-14(19-4)15(8-12)20-5/h6-8,10H,1-5H3/b13-11+
InChIKeyYXPDFLOVZKUUFW-ACCUITESSA-N
XLogP2.95
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 34957180
1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione
CID 94686678
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate
CID 16501215
3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 116918171
propan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 6211720
4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
CID 10154443
2-cyano-3-(4-methoxyphenyl)but-2-enamide
CID 5153465
[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2592042
methyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate
CID 13294495
propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 51167124
1-cyanoethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 18206879

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate?
The IUPAC name of propan-2-yl (E)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate (CID 840757) is propan-2-yl (E)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate.
What is the SMILES notation for propan-2-yl (E)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate?
The canonical SMILES for propan-2-yl (E)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate is COc1ccc(/C(C)=C(\C#N)C(=O)OC(C)C)cc1OC.
What is the InChIKey of propan-2-yl (E)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate?
The InChIKey is YXPDFLOVZKUUFW-ACCUITESSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10(2)21-16(18)13(9-17)11(3)12-6-7-14(19-4)15(8-12)20-5/h6-8,10H,1-5H3/b13-11+.
What are the key properties of propan-2-yl (E)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate?
propan-2-yl (E)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate has a molecular weight of 289.33 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate is sourced from PubChem (CID 840757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).