ethane;methyl 2-[[1-[(E)-4-chloro-3-(chloromethyl)but-3-enyl]benzimidazol-2-yl]methoxy]benzoate;prop-1-ene

C28H38Cl2N2O3 — CID 142221137

IUPACethane;methyl 2-[[1-[(E)-4-chloro-3-(chloromethyl)but-3-enyl]benzimidazol-2-yl]methoxy]benzoate;prop-1-ene
SMILESC=CC.CC.CC.COC(=O)c1ccccc1OCc1nc2ccccc2n1CC/C(=C\Cl)CCl
InChIInChI=1S/C21H20Cl2N2O3.C3H6.2C2H6/c1-27-21(26)16-6-2-5-9-19(16)28-14-20-24-17-7-3-4-8-18(17)25(20)11-10-15(12-22)13-23;1-3-2;2*1-2/h2-9,12H,10-11,13-14H2,1H3;3H,1H2,2H3;2*1-2H3/b15-12+;;;
InChIKeyJVLLSVYZOMPSIE-QLQDMIFISA-N
MW521.53 g/mol
LogP8.40
Rot. Bonds8

About ethane;methyl 2-[[1-[(E)-4-chloro-3-(chloromethyl)but-3-enyl]benzimidazol-2-yl]methoxy]benzoate;prop-1-ene

ethane;methyl 2-[[1-[(E)-4-chloro-3-(chloromethyl)but-3-enyl]benzimidazol-2-yl]methoxy]benzoate;prop-1-ene (PubChem CID 142221137) has the molecular formula C28H38Cl2N2O3 and a molecular weight of 521.53 g/mol. Its IUPAC name is ethane;methyl 2-[[1-[(E)-4-chloro-3-(chloromethyl)but-3-enyl]benzimidazol-2-yl]methoxy]benzoate;prop-1-ene.

Molecular Properties

Compound Nameethane;methyl 2-[[1-[(E)-4-chloro-3-(chloromethyl)but-3-enyl]benzimidazol-2-yl]methoxy]benzoate;prop-1-ene
PubChem CID142221137
Molecular FormulaC28H38Cl2N2O3
Molecular Weight521.53 g/mol
Exact Mass520.23
IUPAC Nameethane;methyl 2-[[1-[(E)-4-chloro-3-(chloromethyl)but-3-enyl]benzimidazol-2-yl]methoxy]benzoate;prop-1-ene
SMILESC=CC.CC.CC.COC(=O)c1ccccc1OCc1nc2ccccc2n1CC/C(=C\Cl)CCl
InChIInChI=1S/C21H20Cl2N2O3.C3H6.2C2H6/c1-27-21(26)16-6-2-5-9-19(16)28-14-20-24-17-7-3-4-8-18(17)25(20)11-10-15(12-22)13-23;1-3-2;2*1-2/h2-9,12H,10-11,13-14H2,1H3;3H,1H2,2H3;2*1-2H3/b15-12+;;;
InChIKeyJVLLSVYZOMPSIE-QLQDMIFISA-N
XLogP8.40
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.53
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-[[1-[2-(3-chlorophenyl)ethyl]benzimidazol-2-yl]methoxy]benzoate
CID 142221191
methyl 2-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methoxy]benzoate
CID 142221111
3-[2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]propanoic acid
CID 82144857
2-[(2-chlorophenoxy)methyl]-1-nonylbenzimidazole
CID 16997296
2-methoxy-N-[3-(1-pentylbenzimidazol-2-yl)propyl]benzamide
CID 4753688
2-[2-[(2-chlorophenoxy)methyl]benzimidazol-1-yl]-N-propylacetamide
CID 17031853
2-chloro-N-[3-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
CID 16982749
2-[(2-methoxyphenoxy)methyl]-1-(4-phenoxybutyl)benzimidazole
CID 16997524
1-(4-chlorophenyl)-2-[2-[(2-methoxyphenoxy)methyl]benzimidazol-1-yl]ethanone
CID 16997569
2-methoxy-N-[2-(1-octadecylbenzimidazol-2-yl)ethyl]benzamide
CID 16976201
N-[2-(1-heptylbenzimidazol-2-yl)ethyl]-2-methoxybenzamide
CID 16976194
2-[(2-methoxyphenoxy)methyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
CID 16997505

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[[1-[(E)-4-chloro-3-(chloromethyl)but-3-enyl]benzimidazol-2-yl]methoxy]benzoate;prop-1-ene?
The IUPAC name of ethane;methyl 2-[[1-[(E)-4-chloro-3-(chloromethyl)but-3-enyl]benzimidazol-2-yl]methoxy]benzoate;prop-1-ene (CID 142221137) is ethane;methyl 2-[[1-[(E)-4-chloro-3-(chloromethyl)but-3-enyl]benzimidazol-2-yl]methoxy]benzoate;prop-1-ene.
What is the SMILES notation for ethane;methyl 2-[[1-[(E)-4-chloro-3-(chloromethyl)but-3-enyl]benzimidazol-2-yl]methoxy]benzoate;prop-1-ene?
The canonical SMILES for ethane;methyl 2-[[1-[(E)-4-chloro-3-(chloromethyl)but-3-enyl]benzimidazol-2-yl]methoxy]benzoate;prop-1-ene is C=CC.CC.CC.COC(=O)c1ccccc1OCc1nc2ccccc2n1CC/C(=C\Cl)CCl.
What is the InChIKey of ethane;methyl 2-[[1-[(E)-4-chloro-3-(chloromethyl)but-3-enyl]benzimidazol-2-yl]methoxy]benzoate;prop-1-ene?
The InChIKey is JVLLSVYZOMPSIE-QLQDMIFISA-N. The full InChI is InChI=1S/C21H20Cl2N2O3.C3H6.2C2H6/c1-27-21(26)16-6-2-5-9-19(16)28-14-20-24-17-7-3-4-8-18(17)25(20)11-10-15(12-22)13-23;1-3-2;2*1-2/h2-9,12H,10-11,13-14H2,1H3;3H,1H2,2H3;2*1-2H3/b15-12+;;;.
What are the key properties of ethane;methyl 2-[[1-[(E)-4-chloro-3-(chloromethyl)but-3-enyl]benzimidazol-2-yl]methoxy]benzoate;prop-1-ene?
ethane;methyl 2-[[1-[(E)-4-chloro-3-(chloromethyl)but-3-enyl]benzimidazol-2-yl]methoxy]benzoate;prop-1-ene has a molecular weight of 521.53 g/mol, XLogP of 8.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[[1-[(E)-4-chloro-3-(chloromethyl)but-3-enyl]benzimidazol-2-yl]methoxy]benzoate;prop-1-ene is sourced from PubChem (CID 142221137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).