propyl 2-cyano-3-(4-methoxy-2,3-dimethylphenyl)prop-2-enoate

C16H19NO3 — CID 138377011

IUPACpropyl 2-cyano-3-(4-methoxy-2,3-dimethylphenyl)prop-2-enoate
SMILESCCCOC(=O)C(C#N)=Cc1ccc(OC)c(C)c1C
InChIInChI=1S/C16H19NO3/c1-5-8-20-16(18)14(10-17)9-13-6-7-15(19-4)12(3)11(13)2/h6-7,9H,5,8H2,1-4H3
InChIKeyBPJYXFKXFTWQOY-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.17
Rot. Bonds5

About propyl 2-cyano-3-(4-methoxy-2,3-dimethylphenyl)prop-2-enoate

propyl 2-cyano-3-(4-methoxy-2,3-dimethylphenyl)prop-2-enoate (PubChem CID 138377011) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is propyl 2-cyano-3-(4-methoxy-2,3-dimethylphenyl)prop-2-enoate.

Molecular Properties

Compound Namepropyl 2-cyano-3-(4-methoxy-2,3-dimethylphenyl)prop-2-enoate
PubChem CID138377011
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namepropyl 2-cyano-3-(4-methoxy-2,3-dimethylphenyl)prop-2-enoate
SMILESCCCOC(=O)C(C#N)=Cc1ccc(OC)c(C)c1C
InChIInChI=1S/C16H19NO3/c1-5-8-20-16(18)14(10-17)9-13-6-7-15(19-4)12(3)11(13)2/h6-7,9H,5,8H2,1-4H3
InChIKeyBPJYXFKXFTWQOY-UHFFFAOYSA-N
XLogP3.17
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.17
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

butyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 9447247
propyl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 139578130
ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 6515913
propyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 72595600
benzyl (Z)-2-cyano-3-(2,3,4-trimethoxyphenyl)prop-2-enoate
CID 6275024
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673
3-[(E)-2-cyano-3-oxo-3-propoxyprop-1-enyl]phthalic acid
CID 139578020
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 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7948288
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 (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate
CID 102204335

Frequently Asked Questions

What is the IUPAC name of propyl 2-cyano-3-(4-methoxy-2,3-dimethylphenyl)prop-2-enoate?
The IUPAC name of propyl 2-cyano-3-(4-methoxy-2,3-dimethylphenyl)prop-2-enoate (CID 138377011) is propyl 2-cyano-3-(4-methoxy-2,3-dimethylphenyl)prop-2-enoate.
What is the SMILES notation for propyl 2-cyano-3-(4-methoxy-2,3-dimethylphenyl)prop-2-enoate?
The canonical SMILES for propyl 2-cyano-3-(4-methoxy-2,3-dimethylphenyl)prop-2-enoate is CCCOC(=O)C(C#N)=Cc1ccc(OC)c(C)c1C.
What is the InChIKey of propyl 2-cyano-3-(4-methoxy-2,3-dimethylphenyl)prop-2-enoate?
The InChIKey is BPJYXFKXFTWQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-5-8-20-16(18)14(10-17)9-13-6-7-15(19-4)12(3)11(13)2/h6-7,9H,5,8H2,1-4H3.
What are the key properties of propyl 2-cyano-3-(4-methoxy-2,3-dimethylphenyl)prop-2-enoate?
propyl 2-cyano-3-(4-methoxy-2,3-dimethylphenyl)prop-2-enoate has a molecular weight of 273.33 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-cyano-3-(4-methoxy-2,3-dimethylphenyl)prop-2-enoate is sourced from PubChem (CID 138377011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).