2-[2-chloro-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide

C26H22ClN3O6 — CID 126389645

IUPAC2-[2-chloro-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide
SMILESCCOc1cc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccccc1OC
InChIInChI=1S/C26H22ClN3O6/c1-3-35-24-14-17(12-19(15-28)18-8-10-20(11-9-18)30(32)33)13-21(27)26(24)36-16-25(31)29-22-6-4-5-7-23(22)34-2/h4-14H,3,16H2,1-2H3,(H,29,31)/b19-12+
InChIKeyHGBKDENDNAHNGW-XDHOZWIPSA-N
MW507.93 g/mol
LogP5.74
Rot. Bonds10

About 2-[2-chloro-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide

2-[2-chloro-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide (PubChem CID 126389645) has the molecular formula C26H22ClN3O6 and a molecular weight of 507.93 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide
PubChem CID126389645
Molecular FormulaC26H22ClN3O6
Molecular Weight507.93 g/mol
Exact Mass507.12
IUPAC Name2-[2-chloro-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide
SMILESCCOc1cc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccccc1OC
InChIInChI=1S/C26H22ClN3O6/c1-3-35-24-14-17(12-19(15-28)18-8-10-20(11-9-18)30(32)33)13-21(27)26(24)36-16-25(31)29-22-6-4-5-7-23(22)34-2/h4-14H,3,16H2,1-2H3,(H,29,31)/b19-12+
InChIKeyHGBKDENDNAHNGW-XDHOZWIPSA-N
XLogP5.74
TPSA123.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.93
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-2-[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetamide
CID 126260068
2-[4-[2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 3431371
N-[(E)-[3-chloro-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126382340
2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126267003
(E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207224
2-[2-chloro-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 124652556
2-[[2-chloro-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzonitrile
CID 2951686
2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 21375424
2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 21375425
2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126268149
(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207195
2-[2-chloro-4-[2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 3894012

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-chloro-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide (CID 126389645) is 2-[2-chloro-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-chloro-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide is CCOc1cc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccccc1OC.
What is the InChIKey of 2-[2-chloro-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide?
The InChIKey is HGBKDENDNAHNGW-XDHOZWIPSA-N. The full InChI is InChI=1S/C26H22ClN3O6/c1-3-35-24-14-17(12-19(15-28)18-8-10-20(11-9-18)30(32)33)13-21(27)26(24)36-16-25(31)29-22-6-4-5-7-23(22)34-2/h4-14H,3,16H2,1-2H3,(H,29,31)/b19-12+.
What are the key properties of 2-[2-chloro-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide?
2-[2-chloro-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide has a molecular weight of 507.93 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 126389645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).