methyl 6-[1-[1-(dimethylamino)-2-oxoethenyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate

C24H27N3O4 — CID 10159186

IUPACmethyl 6-[1-[1-(dimethylamino)-2-oxoethenyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2c(c1)nc(-c1ccccc1)n2C(=C=O)N(C)C
InChIInChI=1S/C24H27N3O4/c1-26(2)22(17-28)27-21-14-13-19(31-15-9-5-8-12-23(29)30-3)16-20(21)25-24(27)18-10-6-4-7-11-18/h4,6-7,10-11,13-14,16H,5,8-9,12,15H2,1-3H3
InChIKeyOTYIHEICPYTTQW-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.01
Rot. Bonds10

About methyl 6-[1-[1-(dimethylamino)-2-oxoethenyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate

methyl 6-[1-[1-(dimethylamino)-2-oxoethenyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate (PubChem CID 10159186) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl 6-[1-[1-(dimethylamino)-2-oxoethenyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[1-[1-(dimethylamino)-2-oxoethenyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate
PubChem CID10159186
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Namemethyl 6-[1-[1-(dimethylamino)-2-oxoethenyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2c(c1)nc(-c1ccccc1)n2C(=C=O)N(C)C
InChIInChI=1S/C24H27N3O4/c1-26(2)22(17-28)27-21-14-13-19(31-15-9-5-8-12-23(29)30-3)16-20(21)25-24(27)18-10-6-4-7-11-18/h4,6-7,10-11,13-14,16H,5,8-9,12,15H2,1-3H3
InChIKeyOTYIHEICPYTTQW-UHFFFAOYSA-N
XLogP4.01
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-[1-(dimethylamino)-2-oxoethenyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The IUPAC name of methyl 6-[1-[1-(dimethylamino)-2-oxoethenyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate (CID 10159186) is methyl 6-[1-[1-(dimethylamino)-2-oxoethenyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[1-[1-(dimethylamino)-2-oxoethenyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[1-[1-(dimethylamino)-2-oxoethenyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate is COC(=O)CCCCCOc1ccc2c(c1)nc(-c1ccccc1)n2C(=C=O)N(C)C.
What is the InChIKey of methyl 6-[1-[1-(dimethylamino)-2-oxoethenyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The InChIKey is OTYIHEICPYTTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-26(2)22(17-28)27-21-14-13-19(31-15-9-5-8-12-23(29)30-3)16-20(21)25-24(27)18-10-6-4-7-11-18/h4,6-7,10-11,13-14,16H,5,8-9,12,15H2,1-3H3.
What are the key properties of methyl 6-[1-[1-(dimethylamino)-2-oxoethenyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate?
methyl 6-[1-[1-(dimethylamino)-2-oxoethenyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate has a molecular weight of 421.50 g/mol, XLogP of 4.01, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-[1-(dimethylamino)-2-oxoethenyl]-2-phenylbenzimidazol-5-yl]oxyhexanoate is sourced from PubChem (CID 10159186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).