ethyl (E)-2-cyano-3-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoate

C21H18N2O3 — CID 2384659

IUPACethyl (E)-2-cyano-3-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C21H18N2O3/c1-2-26-21(25)18(15-22)14-17-8-11-19(12-9-17)23-20(24)13-10-16-6-4-3-5-7-16/h3-14H,2H2,1H3,(H,23,24)/b13-10+,18-14+
InChIKeyOXDZDCUFJZAITM-BHTJOUODSA-N
MW346.39 g/mol
LogP3.81
Rot. Bonds6

About ethyl (E)-2-cyano-3-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoate (PubChem CID 2384659) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoate
PubChem CID2384659
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Nameethyl (E)-2-cyano-3-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C21H18N2O3/c1-2-26-21(25)18(15-22)14-17-8-11-19(12-9-17)23-20(24)13-10-16-6-4-3-5-7-16/h3-14H,2H2,1H3,(H,23,24)/b13-10+,18-14+
InChIKeyOXDZDCUFJZAITM-BHTJOUODSA-N
XLogP3.81
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
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

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-(decanoylamino)phenyl]prop-2-enoate
CID 22706785
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
ethyl (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate
CID 1193401
ethyl (Z)-2-cyano-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]prop-2-enoate
CID 177466132
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
ethyl (E)-2-cyano-3-[4-[[3-(phenoxymethyl)furan-2-carbonyl]amino]phenyl]prop-2-enoate
CID 30138413
ethyl (Z)-2-cyano-3-[4-[(E)-2-cyano-5-hydroxy-3-oxopent-1-en-4-ynyl]phenyl]prop-2-enoate
CID 157179628
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoate (CID 2384659) is ethyl (E)-2-cyano-3-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(NC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoate?
The InChIKey is OXDZDCUFJZAITM-BHTJOUODSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-2-26-21(25)18(15-22)14-17-8-11-19(12-9-17)23-20(24)13-10-16-6-4-3-5-7-16/h3-14H,2H2,1H3,(H,23,24)/b13-10+,18-14+.
What are the key properties of ethyl (E)-2-cyano-3-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoate has a molecular weight of 346.39 g/mol, XLogP of 3.81, 6 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-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 2384659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).