decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C21H29NO3 — CID 3511303

IUPACdecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCOC(=O)C(C#N)=Cc1ccc(OC)cc1
InChIInChI=1S/C21H29NO3/c1-3-4-5-6-7-8-9-10-15-25-21(23)19(17-22)16-18-11-13-20(24-2)14-12-18/h11-14,16H,3-10,15H2,1-2H3
InChIKeyCBNHZNOXGLICIZ-UHFFFAOYSA-N
MW343.47 g/mol
LogP5.29
Rot. Bonds12

About decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate

decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 3511303) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namedecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID3511303
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Namedecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCOC(=O)C(C#N)=Cc1ccc(OC)cc1
InChIInChI=1S/C21H29NO3/c1-3-4-5-6-7-8-9-10-15-25-21(23)19(17-22)16-18-11-13-20(24-2)14-12-18/h11-14,16H,3-10,15H2,1-2H3
InChIKeyCBNHZNOXGLICIZ-UHFFFAOYSA-N
XLogP5.29
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 55.29
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

dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 67264876
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
CID 123231117
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2644972
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7948288
butyl 3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enoate
CID 75848451
ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate
CID 170874357

Frequently Asked Questions

What is the IUPAC name of decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 3511303) is decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate is CCCCCCCCCCOC(=O)C(C#N)=Cc1ccc(OC)cc1.
What is the InChIKey of decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is CBNHZNOXGLICIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-3-4-5-6-7-8-9-10-15-25-21(23)19(17-22)16-18-11-13-20(24-2)14-12-18/h11-14,16H,3-10,15H2,1-2H3.
What are the key properties of decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 343.47 g/mol, XLogP of 5.29, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3511303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).