2-[2-chloro-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]-N-phenylacetamide

C26H21ClN4O4 — CID 126395542

IUPAC2-[2-chloro-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]-N-phenylacetamide
SMILESCOc1ccc2nc(/C(C#N)=C\c3cc(Cl)c(OCC(=O)Nc4ccccc4)c(OC)c3)[nH]c2c1
InChIInChI=1S/C26H21ClN4O4/c1-33-19-8-9-21-22(13-19)31-26(30-21)17(14-28)10-16-11-20(27)25(23(12-16)34-2)35-15-24(32)29-18-6-4-3-5-7-18/h3-13H,15H2,1-2H3,(H,29,32)(H,30,31)/b17-10-
InChIKeyGPETYPWKOURJGO-YVLHZVERSA-N
MW488.93 g/mol
LogP5.32
Rot. Bonds8

About 2-[2-chloro-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]-N-phenylacetamide

2-[2-chloro-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]-N-phenylacetamide (PubChem CID 126395542) has the molecular formula C26H21ClN4O4 and a molecular weight of 488.93 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]-N-phenylacetamide
PubChem CID126395542
Molecular FormulaC26H21ClN4O4
Molecular Weight488.93 g/mol
Exact Mass488.13
IUPAC Name2-[2-chloro-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]-N-phenylacetamide
SMILESCOc1ccc2nc(/C(C#N)=C\c3cc(Cl)c(OCC(=O)Nc4ccccc4)c(OC)c3)[nH]c2c1
InChIInChI=1S/C26H21ClN4O4/c1-33-19-8-9-21-22(13-19)31-26(30-21)17(14-28)10-16-11-20(27)25(23(12-16)34-2)35-15-24(32)29-18-6-4-3-5-7-18/h3-13H,15H2,1-2H3,(H,29,32)(H,30,31)/b17-10-
InChIKeyGPETYPWKOURJGO-YVLHZVERSA-N
XLogP5.32
TPSA109.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.93
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide
CID 126395821
2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126397362
2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126397816
(E)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 6240570
(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enenitrile
CID 40688089
(Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126394370
2-[4-[(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 135782573
3-[[2-chloro-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 124548781
2-[4-[2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide
CID 135526039
methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]acetate
CID 126396350
2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]-N-phenylacetamide
CID 126050353
2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide
CID 6237634

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-chloro-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]-N-phenylacetamide (CID 126395542) is 2-[2-chloro-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-chloro-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-chloro-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]-N-phenylacetamide is COc1ccc2nc(/C(C#N)=C\c3cc(Cl)c(OCC(=O)Nc4ccccc4)c(OC)c3)[nH]c2c1.
What is the InChIKey of 2-[2-chloro-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]-N-phenylacetamide?
The InChIKey is GPETYPWKOURJGO-YVLHZVERSA-N. The full InChI is InChI=1S/C26H21ClN4O4/c1-33-19-8-9-21-22(13-19)31-26(30-21)17(14-28)10-16-11-20(27)25(23(12-16)34-2)35-15-24(32)29-18-6-4-3-5-7-18/h3-13H,15H2,1-2H3,(H,29,32)(H,30,31)/b17-10-.
What are the key properties of 2-[2-chloro-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]-N-phenylacetamide?
2-[2-chloro-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 488.93 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126395542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).