(Z)-2-cyano-3-(2-hydroxy-3-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide

C19H17N3O4 — CID 126244346

IUPAC(Z)-2-cyano-3-(2-hydroxy-3-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide
SMILESN#C/C(=C/c1cccc([N+](=O)[O-])c1O)C(=O)NCCCc1ccccc1
InChIInChI=1S/C19H17N3O4/c20-13-16(12-15-9-4-10-17(18(15)23)22(25)26)19(24)21-11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,23H,5,8,11H2,(H,21,24)/b16-12-
InChIKeyCOCQJXNEZSYSFP-VBKFSLOCSA-N
MW351.36 g/mol
LogP2.96
Rot. Bonds7

About (Z)-2-cyano-3-(2-hydroxy-3-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide

(Z)-2-cyano-3-(2-hydroxy-3-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126244346) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-hydroxy-3-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2-hydroxy-3-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide
PubChem CID126244346
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name(Z)-2-cyano-3-(2-hydroxy-3-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide
SMILESN#C/C(=C/c1cccc([N+](=O)[O-])c1O)C(=O)NCCCc1ccccc1
InChIInChI=1S/C19H17N3O4/c20-13-16(12-15-9-4-10-17(18(15)23)22(25)26)19(24)21-11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,23H,5,8,11H2,(H,21,24)/b16-12-
InChIKeyCOCQJXNEZSYSFP-VBKFSLOCSA-N
XLogP2.96
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(3-ethoxy-2-hydroxy-5-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126261383
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126244030
(E)-2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126227001
(Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126238297
(Z)-3-(4-bromophenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126240561
3-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 4874915
2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide
CID 1189790
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246844
(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246950
2-cyano-3-(2,3-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 78650220
(Z)-2-cyano-3-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126236406
(Z)-3-(5-bromo-3-ethoxy-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126236232

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2-hydroxy-3-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2-hydroxy-3-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide (CID 126244346) is (Z)-2-cyano-3-(2-hydroxy-3-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2-hydroxy-3-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2-hydroxy-3-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide is N#C/C(=C/c1cccc([N+](=O)[O-])c1O)C(=O)NCCCc1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-(2-hydroxy-3-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide?
The InChIKey is COCQJXNEZSYSFP-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H17N3O4/c20-13-16(12-15-9-4-10-17(18(15)23)22(25)26)19(24)21-11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,23H,5,8,11H2,(H,21,24)/b16-12-.
What are the key properties of (Z)-2-cyano-3-(2-hydroxy-3-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide?
(Z)-2-cyano-3-(2-hydroxy-3-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 351.36 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2-hydroxy-3-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126244346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).