ethyl (E)-2-cyano-3-[4-(decanoylamino)phenyl]prop-2-enoate

C22H30N2O3 — CID 22706785

IUPACethyl (E)-2-cyano-3-[4-(decanoylamino)phenyl]prop-2-enoate
SMILESCCCCCCCCCC(=O)Nc1ccc(/C=C(\C#N)C(=O)OCC)cc1
InChIInChI=1S/C22H30N2O3/c1-3-5-6-7-8-9-10-11-21(25)24-20-14-12-18(13-15-20)16-19(17-23)22(26)27-4-2/h12-16H,3-11H2,1-2H3,(H,24,25)/b19-16+
InChIKeyRGLPSMQQAZAZEB-KNTRCKAVSA-N
MW370.49 g/mol
LogP5.24
Rot. Bonds12

About ethyl (E)-2-cyano-3-[4-(decanoylamino)phenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[4-(decanoylamino)phenyl]prop-2-enoate (PubChem CID 22706785) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[4-(decanoylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[4-(decanoylamino)phenyl]prop-2-enoate
PubChem CID22706785
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Nameethyl (E)-2-cyano-3-[4-(decanoylamino)phenyl]prop-2-enoate
SMILESCCCCCCCCCC(=O)Nc1ccc(/C=C(\C#N)C(=O)OCC)cc1
InChIInChI=1S/C22H30N2O3/c1-3-5-6-7-8-9-10-11-21(25)24-20-14-12-18(13-15-20)16-19(17-23)22(26)27-4-2/h12-16H,3-11H2,1-2H3,(H,24,25)/b19-16+
InChIKeyRGLPSMQQAZAZEB-KNTRCKAVSA-N
XLogP5.24
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
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

ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
ethyl (E)-2-cyano-3-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoate
CID 2384659
ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
CID 1105528
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate
CID 170874357
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[4-(decanoylamino)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[4-(decanoylamino)phenyl]prop-2-enoate (CID 22706785) is ethyl (E)-2-cyano-3-[4-(decanoylamino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[4-(decanoylamino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[4-(decanoylamino)phenyl]prop-2-enoate is CCCCCCCCCC(=O)Nc1ccc(/C=C(\C#N)C(=O)OCC)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[4-(decanoylamino)phenyl]prop-2-enoate?
The InChIKey is RGLPSMQQAZAZEB-KNTRCKAVSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-3-5-6-7-8-9-10-11-21(25)24-20-14-12-18(13-15-20)16-19(17-23)22(26)27-4-2/h12-16H,3-11H2,1-2H3,(H,24,25)/b19-16+.
What are the key properties of ethyl (E)-2-cyano-3-[4-(decanoylamino)phenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[4-(decanoylamino)phenyl]prop-2-enoate has a molecular weight of 370.49 g/mol, XLogP of 5.24, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[4-(decanoylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 22706785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).