(Z)-2-cyano-3-(3-ethoxy-2-hydroxy-5-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide

C21H21N3O5 — CID 126261383

IUPAC(Z)-2-cyano-3-(3-ethoxy-2-hydroxy-5-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide
SMILESCCOc1cc([N+](=O)[O-])cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)c1O
InChIInChI=1S/C21H21N3O5/c1-2-29-19-13-18(24(27)28)12-16(20(19)25)11-17(14-22)21(26)23-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-13,25H,2,6,9-10H2,1H3,(H,23,26)/b17-11-
InChIKeyYKQQMKCVNVJMDK-BOPFTXTBSA-N
MW395.42 g/mol
LogP3.36
Rot. Bonds9

About (Z)-2-cyano-3-(3-ethoxy-2-hydroxy-5-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide

(Z)-2-cyano-3-(3-ethoxy-2-hydroxy-5-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126261383) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-ethoxy-2-hydroxy-5-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3-ethoxy-2-hydroxy-5-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide
PubChem CID126261383
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name(Z)-2-cyano-3-(3-ethoxy-2-hydroxy-5-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide
SMILESCCOc1cc([N+](=O)[O-])cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)c1O
InChIInChI=1S/C21H21N3O5/c1-2-29-19-13-18(24(27)28)12-16(20(19)25)11-17(14-22)21(26)23-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-13,25H,2,6,9-10H2,1H3,(H,23,26)/b17-11-
InChIKeyYKQQMKCVNVJMDK-BOPFTXTBSA-N
XLogP3.36
TPSA125.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-3-(5-bromo-3-ethoxy-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126236232
(Z)-2-cyano-3-(2-hydroxy-3-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126244346
(Z)-2-cyano-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126250926
(Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126238354
(Z)-3-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126252197
(E)-2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126227001
(Z)-2-cyano-3-(2-ethoxynaphthalen-1-yl)-N-(3-phenylpropyl)prop-2-enamide
CID 126253375
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126244030
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 135643368
(Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126238297
(Z)-3-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126226825
(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126257026

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-ethoxy-2-hydroxy-5-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3-ethoxy-2-hydroxy-5-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide (CID 126261383) is (Z)-2-cyano-3-(3-ethoxy-2-hydroxy-5-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3-ethoxy-2-hydroxy-5-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3-ethoxy-2-hydroxy-5-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide is CCOc1cc([N+](=O)[O-])cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)c1O.
What is the InChIKey of (Z)-2-cyano-3-(3-ethoxy-2-hydroxy-5-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide?
The InChIKey is YKQQMKCVNVJMDK-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-2-29-19-13-18(24(27)28)12-16(20(19)25)11-17(14-22)21(26)23-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-13,25H,2,6,9-10H2,1H3,(H,23,26)/b17-11-.
What are the key properties of (Z)-2-cyano-3-(3-ethoxy-2-hydroxy-5-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide?
(Z)-2-cyano-3-(3-ethoxy-2-hydroxy-5-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 395.42 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3-ethoxy-2-hydroxy-5-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126261383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).