methyl 2-[5-[[[2-[5,6-dichloro-2-(4-methoxyphenyl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate

C27H24Cl2N4O6 — CID 172676460

IUPACmethyl 2-[5-[[[2-[5,6-dichloro-2-(4-methoxyphenyl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1cc(C=NNC(=O)Cn2c(-c3ccc(OC)cc3)nc3cc(Cl)c(Cl)cc32)ccc1OC
InChIInChI=1S/C27H24Cl2N4O6/c1-36-18-7-5-17(6-8-18)27-31-21-11-19(28)20(29)12-22(21)33(27)14-25(34)32-30-13-16-4-9-23(37-2)24(10-16)39-15-26(35)38-3/h4-13H,14-15H2,1-3H3,(H,32,34)
InChIKeyPKPVYMSHIAUKLY-UHFFFAOYSA-N
MW571.42 g/mol
LogP4.73
Rot. Bonds10

About methyl 2-[5-[[[2-[5,6-dichloro-2-(4-methoxyphenyl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate

methyl 2-[5-[[[2-[5,6-dichloro-2-(4-methoxyphenyl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 172676460) has the molecular formula C27H24Cl2N4O6 and a molecular weight of 571.42 g/mol. Its IUPAC name is methyl 2-[5-[[[2-[5,6-dichloro-2-(4-methoxyphenyl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[[2-[5,6-dichloro-2-(4-methoxyphenyl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
PubChem CID172676460
Molecular FormulaC27H24Cl2N4O6
Molecular Weight571.42 g/mol
Exact Mass570.11
IUPAC Namemethyl 2-[5-[[[2-[5,6-dichloro-2-(4-methoxyphenyl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1cc(C=NNC(=O)Cn2c(-c3ccc(OC)cc3)nc3cc(Cl)c(Cl)cc32)ccc1OC
InChIInChI=1S/C27H24Cl2N4O6/c1-36-18-7-5-17(6-8-18)27-31-21-11-19(28)20(29)12-22(21)33(27)14-25(34)32-30-13-16-4-9-23(37-2)24(10-16)39-15-26(35)38-3/h4-13H,14-15H2,1-3H3,(H,32,34)
InChIKeyPKPVYMSHIAUKLY-UHFFFAOYSA-N
XLogP4.73
TPSA113.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.42
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5,6-dichloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide
CID 172676416
2-[5,6-dichloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide
CID 172676394
methyl 2-[2-methoxy-4-[(E)-[[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 155927819
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4041679
methyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4019862
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide
CID 135613980
methyl 2-[2-methoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate
CID 3532553
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(3-methyl-2-oxoquinoxalin-1-yl)acetamide
CID 127033876
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6887064
2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-[(Z)-(4-chlorophenyl)methylideneamino]acetamide
CID 57333394
methyl 2-[2-chloro-4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 126365946
2-(2,5-dichlorophenoxy)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 19189966

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[[2-[5,6-dichloro-2-(4-methoxyphenyl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[5-[[[2-[5,6-dichloro-2-(4-methoxyphenyl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (CID 172676460) is methyl 2-[5-[[[2-[5,6-dichloro-2-(4-methoxyphenyl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[5-[[[2-[5,6-dichloro-2-(4-methoxyphenyl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[5-[[[2-[5,6-dichloro-2-(4-methoxyphenyl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is COC(=O)COc1cc(C=NNC(=O)Cn2c(-c3ccc(OC)cc3)nc3cc(Cl)c(Cl)cc32)ccc1OC.
What is the InChIKey of methyl 2-[5-[[[2-[5,6-dichloro-2-(4-methoxyphenyl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The InChIKey is PKPVYMSHIAUKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O6/c1-36-18-7-5-17(6-8-18)27-31-21-11-19(28)20(29)12-22(21)33(27)14-25(34)32-30-13-16-4-9-23(37-2)24(10-16)39-15-26(35)38-3/h4-13H,14-15H2,1-3H3,(H,32,34).
What are the key properties of methyl 2-[5-[[[2-[5,6-dichloro-2-(4-methoxyphenyl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
methyl 2-[5-[[[2-[5,6-dichloro-2-(4-methoxyphenyl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 571.42 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[[2-[5,6-dichloro-2-(4-methoxyphenyl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 172676460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).