prop-2-enyl (E)-4-cyano-2-(4-nitrophenyl)-5-phenylpent-4-enoate

C21H18N2O4 — CID 177485043

IUPACprop-2-enyl (E)-4-cyano-2-(4-nitrophenyl)-5-phenylpent-4-enoate
SMILESC=CCOC(=O)C(C/C(C#N)=C\c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N2O4/c1-2-12-27-21(24)20(18-8-10-19(11-9-18)23(25)26)14-17(15-22)13-16-6-4-3-5-7-16/h2-11,13,20H,1,12,14H2/b17-13+
InChIKeyXMEWWPRLHUYZSN-GHRIWEEISA-N
MW362.39 g/mol
LogP4.40
Rot. Bonds8

About prop-2-enyl (E)-4-cyano-2-(4-nitrophenyl)-5-phenylpent-4-enoate

prop-2-enyl (E)-4-cyano-2-(4-nitrophenyl)-5-phenylpent-4-enoate (PubChem CID 177485043) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is prop-2-enyl (E)-4-cyano-2-(4-nitrophenyl)-5-phenylpent-4-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-4-cyano-2-(4-nitrophenyl)-5-phenylpent-4-enoate
PubChem CID177485043
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Nameprop-2-enyl (E)-4-cyano-2-(4-nitrophenyl)-5-phenylpent-4-enoate
SMILESC=CCOC(=O)C(C/C(C#N)=C\c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N2O4/c1-2-12-27-21(24)20(18-8-10-19(11-9-18)23(25)26)14-17(15-22)13-16-6-4-3-5-7-16/h2-11,13,20H,1,12,14H2/b17-13+
InChIKeyXMEWWPRLHUYZSN-GHRIWEEISA-N
XLogP4.40
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.40
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid
CID 97456126
prop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 7605290
4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid
CID 12834912
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 736695
methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate
CID 10133009
[nitro(phenyl)methyl] prop-2-enyl carbonate
CID 87148469
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate
CID 101116015
prop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate
CID 15093892
ethyl 4-amino-2-(4-nitrophenyl)butanoate
CID 118348003
2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile
CID 122216430
2-(4-nitrophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 2952259

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-4-cyano-2-(4-nitrophenyl)-5-phenylpent-4-enoate?
The IUPAC name of prop-2-enyl (E)-4-cyano-2-(4-nitrophenyl)-5-phenylpent-4-enoate (CID 177485043) is prop-2-enyl (E)-4-cyano-2-(4-nitrophenyl)-5-phenylpent-4-enoate.
What is the SMILES notation for prop-2-enyl (E)-4-cyano-2-(4-nitrophenyl)-5-phenylpent-4-enoate?
The canonical SMILES for prop-2-enyl (E)-4-cyano-2-(4-nitrophenyl)-5-phenylpent-4-enoate is C=CCOC(=O)C(C/C(C#N)=C\c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of prop-2-enyl (E)-4-cyano-2-(4-nitrophenyl)-5-phenylpent-4-enoate?
The InChIKey is XMEWWPRLHUYZSN-GHRIWEEISA-N. The full InChI is InChI=1S/C21H18N2O4/c1-2-12-27-21(24)20(18-8-10-19(11-9-18)23(25)26)14-17(15-22)13-16-6-4-3-5-7-16/h2-11,13,20H,1,12,14H2/b17-13+.
What are the key properties of prop-2-enyl (E)-4-cyano-2-(4-nitrophenyl)-5-phenylpent-4-enoate?
prop-2-enyl (E)-4-cyano-2-(4-nitrophenyl)-5-phenylpent-4-enoate has a molecular weight of 362.39 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-4-cyano-2-(4-nitrophenyl)-5-phenylpent-4-enoate is sourced from PubChem (CID 177485043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).