ethyl 5-[4-(1-benzyl-6-nitrobenzimidazol-2-yl)phenoxy]pentanoate

C27H27N3O5 — CID 139827146

IUPACethyl 5-[4-(1-benzyl-6-nitrobenzimidazol-2-yl)phenoxy]pentanoate
SMILESCCOC(=O)CCCCOc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2Cc2ccccc2)cc1
InChIInChI=1S/C27H27N3O5/c1-2-34-26(31)10-6-7-17-35-23-14-11-21(12-15-23)27-28-24-16-13-22(30(32)33)18-25(24)29(27)19-20-8-4-3-5-9-20/h3-5,8-9,11-16,18H,2,6-7,10,17,19H2,1H3
InChIKeyYCYCRILKMYSJDS-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.77
Rot. Bonds11

About ethyl 5-[4-(1-benzyl-6-nitrobenzimidazol-2-yl)phenoxy]pentanoate

ethyl 5-[4-(1-benzyl-6-nitrobenzimidazol-2-yl)phenoxy]pentanoate (PubChem CID 139827146) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is ethyl 5-[4-(1-benzyl-6-nitrobenzimidazol-2-yl)phenoxy]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(1-benzyl-6-nitrobenzimidazol-2-yl)phenoxy]pentanoate
PubChem CID139827146
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Nameethyl 5-[4-(1-benzyl-6-nitrobenzimidazol-2-yl)phenoxy]pentanoate
SMILESCCOC(=O)CCCCOc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2Cc2ccccc2)cc1
InChIInChI=1S/C27H27N3O5/c1-2-34-26(31)10-6-7-17-35-23-14-11-21(12-15-23)27-28-24-16-13-22(30(32)33)18-25(24)29(27)19-20-8-4-3-5-9-20/h3-5,8-9,11-16,18H,2,6-7,10,17,19H2,1H3
InChIKeyYCYCRILKMYSJDS-UHFFFAOYSA-N
XLogP5.77
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[3-(3-methoxypropyl)-2-(4-nitrophenyl)benzimidazol-5-yl]oxyhexanoate
CID 10115169
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
ethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate
CID 15296815
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
1-benzyl-2-(4-methoxyphenyl)-6-methylbenzimidazole
CID 45104451
methyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate
CID 158789257
ethyl 6-[3-[[2-(4-bromophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate
CID 121269677
ethyl 4-(2-phenylbenzimidazol-1-yl)butanoate
CID 155778333
[4-(1-benzylbenzimidazol-2-yl)phenyl] 4-ethoxybenzenesulfonate
CID 110504371
6-[2-phenyl-3-(3-phenylprop-2-enyl)benzimidazol-5-yl]oxyhexanoic acid
CID 158737659
ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate
CID 6420649
ethyl 3-[[4-(1-benzylbenzimidazol-2-yl)phenyl]sulfamoyl]propanoate;2,2,2-trifluoroacetic acid
CID 90040268

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(1-benzyl-6-nitrobenzimidazol-2-yl)phenoxy]pentanoate?
The IUPAC name of ethyl 5-[4-(1-benzyl-6-nitrobenzimidazol-2-yl)phenoxy]pentanoate (CID 139827146) is ethyl 5-[4-(1-benzyl-6-nitrobenzimidazol-2-yl)phenoxy]pentanoate.
What is the SMILES notation for ethyl 5-[4-(1-benzyl-6-nitrobenzimidazol-2-yl)phenoxy]pentanoate?
The canonical SMILES for ethyl 5-[4-(1-benzyl-6-nitrobenzimidazol-2-yl)phenoxy]pentanoate is CCOC(=O)CCCCOc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2Cc2ccccc2)cc1.
What is the InChIKey of ethyl 5-[4-(1-benzyl-6-nitrobenzimidazol-2-yl)phenoxy]pentanoate?
The InChIKey is YCYCRILKMYSJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-2-34-26(31)10-6-7-17-35-23-14-11-21(12-15-23)27-28-24-16-13-22(30(32)33)18-25(24)29(27)19-20-8-4-3-5-9-20/h3-5,8-9,11-16,18H,2,6-7,10,17,19H2,1H3.
What are the key properties of ethyl 5-[4-(1-benzyl-6-nitrobenzimidazol-2-yl)phenoxy]pentanoate?
ethyl 5-[4-(1-benzyl-6-nitrobenzimidazol-2-yl)phenoxy]pentanoate has a molecular weight of 473.53 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(1-benzyl-6-nitrobenzimidazol-2-yl)phenoxy]pentanoate is sourced from PubChem (CID 139827146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).