prop-2-enyl (E)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoate

C17H19NO4 — CID 7972797

IUPACprop-2-enyl (E)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoate
SMILESC=CCOC(=O)/C(C#N)=C/c1cccc(OC)c1OC(C)C
InChIInChI=1S/C17H19NO4/c1-5-9-21-17(19)14(11-18)10-13-7-6-8-15(20-4)16(13)22-12(2)3/h5-8,10,12H,1,9H2,2-4H3/b14-10+
InChIKeyUJOLFOKYONIHTL-GXDHUFHOSA-N
MW301.34 g/mol
LogP3.12
Rot. Bonds7

About prop-2-enyl (E)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoate

prop-2-enyl (E)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoate (PubChem CID 7972797) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is prop-2-enyl (E)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoate
PubChem CID7972797
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Nameprop-2-enyl (E)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoate
SMILESC=CCOC(=O)/C(C#N)=C/c1cccc(OC)c1OC(C)C
InChIInChI=1S/C17H19NO4/c1-5-9-21-17(19)14(11-18)10-13-7-6-8-15(20-4)16(13)22-12(2)3/h5-8,10,12H,1,9H2,2-4H3/b14-10+
InChIKeyUJOLFOKYONIHTL-GXDHUFHOSA-N
XLogP3.12
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 6138999
(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 47005679
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 78786054
(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246950
(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 47046452
(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 99913754
(Z)-2-(5-methoxy-1H-indole-3-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 47046251
2-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-methylbutan-1-amine
CID 79323028
prop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 7972729
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 3827404
3-(2-butan-2-yloxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 3843510
(2S)-2-[2-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126245384

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoate?
The IUPAC name of prop-2-enyl (E)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoate (CID 7972797) is prop-2-enyl (E)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoate?
The canonical SMILES for prop-2-enyl (E)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoate is C=CCOC(=O)/C(C#N)=C/c1cccc(OC)c1OC(C)C.
What is the InChIKey of prop-2-enyl (E)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoate?
The InChIKey is UJOLFOKYONIHTL-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H19NO4/c1-5-9-21-17(19)14(11-18)10-13-7-6-8-15(20-4)16(13)22-12(2)3/h5-8,10,12H,1,9H2,2-4H3/b14-10+.
What are the key properties of prop-2-enyl (E)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoate?
prop-2-enyl (E)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 301.34 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 7972797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).