(Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate

C24H24N4O4 — CID 175832944

IUPAC(Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\N)c1ccccc1.CCc1ccccc1/C(N)=C(\C#N)C(=O)O
InChIInChI=1S/2C12H12N2O2/c1-2-8-5-3-4-6-9(8)11(14)10(7-13)12(15)16;1-2-16-12(15)10(8-13)11(14)9-6-4-3-5-7-9/h3-6H,2,14H2,1H3,(H,15,16);3-7H,2,14H2,1H3/b2*11-10-
InChIKeyCWEFWXOBEDMIJY-GOSZYWOMSA-N
MW432.48 g/mol
LogP2.97
Rot. Bonds6

About (Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate

(Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate (PubChem CID 175832944) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is (Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate
PubChem CID175832944
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name(Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\N)c1ccccc1.CCc1ccccc1/C(N)=C(\C#N)C(=O)O
InChIInChI=1S/2C12H12N2O2/c1-2-8-5-3-4-6-9(8)11(14)10(7-13)12(15)16;1-2-16-12(15)10(8-13)11(14)9-6-4-3-5-7-9/h3-6H,2,14H2,1H3,(H,15,16);3-7H,2,14H2,1H3/b2*11-10-
InChIKeyCWEFWXOBEDMIJY-GOSZYWOMSA-N
XLogP2.97
TPSA163.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(E)-3-amino-2-cyano-3-phenylprop-2-enoic acid
CID 66601927
propyl 3-amino-2-cyano-3-phenylprop-2-enoate
CID 141484853
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
ethyl 2-oxo-2-phenylacetate;2-(2-ethylphenyl)-2-oxoacetic acid
CID 157055154
ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate
CID 170190473
ethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate
CID 170190466
ethyl 2-cyano-4-hydroxy-3,4-diphenylbut-2-enoate
CID 71369946
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54704706
ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
CID 166593676
ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate
CID 11195261

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate?
The IUPAC name of (Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate (CID 175832944) is (Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate.
What is the SMILES notation for (Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate?
The canonical SMILES for (Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate is CCOC(=O)/C(C#N)=C(\N)c1ccccc1.CCc1ccccc1/C(N)=C(\C#N)C(=O)O.
What is the InChIKey of (Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate?
The InChIKey is CWEFWXOBEDMIJY-GOSZYWOMSA-N. The full InChI is InChI=1S/2C12H12N2O2/c1-2-8-5-3-4-6-9(8)11(14)10(7-13)12(15)16;1-2-16-12(15)10(8-13)11(14)9-6-4-3-5-7-9/h3-6H,2,14H2,1H3,(H,15,16);3-7H,2,14H2,1H3/b2*11-10-.
What are the key properties of (Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate?
(Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate has a molecular weight of 432.48 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate is sourced from PubChem (CID 175832944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).