N-(2-chlorophenyl)-2-[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetamide

C24H17ClIN3O5 — CID 126260068

IUPACN-(2-chlorophenyl)-2-[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetamide
SMILESCOc1cc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc(I)c1OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C24H17ClIN3O5/c1-33-22-12-15(10-17(13-27)16-6-8-18(9-7-16)29(31)32)11-20(26)24(22)34-14-23(30)28-21-5-3-2-4-19(21)25/h2-12H,14H2,1H3,(H,28,30)/b17-10+
InChIKeyVVXMPFMYHNQPKG-LICLKQGHSA-N
MW589.77 g/mol
LogP5.94
Rot. Bonds8

About N-(2-chlorophenyl)-2-[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetamide

N-(2-chlorophenyl)-2-[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetamide (PubChem CID 126260068) has the molecular formula C24H17ClIN3O5 and a molecular weight of 589.77 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetamide
PubChem CID126260068
Molecular FormulaC24H17ClIN3O5
Molecular Weight589.77 g/mol
Exact Mass588.99
IUPAC NameN-(2-chlorophenyl)-2-[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetamide
SMILESCOc1cc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc(I)c1OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C24H17ClIN3O5/c1-33-22-12-15(10-17(13-27)16-6-8-18(9-7-16)29(31)32)11-20(26)24(22)34-14-23(30)28-21-5-3-2-4-19(21)25/h2-12H,14H2,1H3,(H,28,30)/b17-10+
InChIKeyVVXMPFMYHNQPKG-LICLKQGHSA-N
XLogP5.94
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.77
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

2-[2-chloro-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 126389645
2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126267003
N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide
CID 126255697
2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126268149
2-[4-[2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 3431371
N-(2-chlorophenyl)-2-[4-[(E)-hydroxyiminomethyl]-2-iodo-6-methoxyphenoxy]acetamide
CID 126277187
(E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126272281
3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 23885135
(E)-3-(3,4-diethoxy-5-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126220225
2-[2-chloro-4-[2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 3894012
N-[(E)-[3-chloro-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126382340
(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126219577

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetamide (CID 126260068) is N-(2-chlorophenyl)-2-[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetamide is COc1cc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc(I)c1OCC(=O)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetamide?
The InChIKey is VVXMPFMYHNQPKG-LICLKQGHSA-N. The full InChI is InChI=1S/C24H17ClIN3O5/c1-33-22-12-15(10-17(13-27)16-6-8-18(9-7-16)29(31)32)11-20(26)24(22)34-14-23(30)28-21-5-3-2-4-19(21)25/h2-12H,14H2,1H3,(H,28,30)/b17-10+.
What are the key properties of N-(2-chlorophenyl)-2-[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetamide?
N-(2-chlorophenyl)-2-[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetamide has a molecular weight of 589.77 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetamide is sourced from PubChem (CID 126260068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).