[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(4-phenylmethoxyphenoxy)acetate

C28H25N3O5 — CID 24518249

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(4-phenylmethoxyphenoxy)acetate
SMILESCN1C(=C(C#N)C(=O)COC(=O)COc2ccc(OCc3ccccc3)cc2)N(C)c2ccccc21
InChIInChI=1S/C28H25N3O5/c1-30-24-10-6-7-11-25(24)31(2)28(30)23(16-29)26(32)18-36-27(33)19-35-22-14-12-21(13-15-22)34-17-20-8-4-3-5-9-20/h3-15H,17-19H2,1-2H3
InChIKeyRADWMTZKMUIEJY-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.08
Rot. Bonds9

About [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(4-phenylmethoxyphenoxy)acetate

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(4-phenylmethoxyphenoxy)acetate (PubChem CID 24518249) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(4-phenylmethoxyphenoxy)acetate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(4-phenylmethoxyphenoxy)acetate
PubChem CID24518249
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(4-phenylmethoxyphenoxy)acetate
SMILESCN1C(=C(C#N)C(=O)COC(=O)COc2ccc(OCc3ccccc3)cc2)N(C)c2ccccc21
InChIInChI=1S/C28H25N3O5/c1-30-24-10-6-7-11-25(24)31(2)28(30)23(16-29)26(32)18-36-27(33)19-35-22-14-12-21(13-15-22)34-17-20-8-4-3-5-9-20/h3-15H,17-19H2,1-2H3
InChIKeyRADWMTZKMUIEJY-UHFFFAOYSA-N
XLogP4.08
TPSA92.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxybenzoate
CID 55547010
[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 8575022
[2-(N-methylanilino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 9139029
[2-(tert-butylamino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 2599347
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate
CID 24671261
[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 3-phenylpropanoate
CID 7432695
(1,3-dioxoisoindol-2-yl)methyl 2-(4-phenylmethoxyphenoxy)acetate
CID 2555543
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55568016
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530924
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107
benzyl 2-(4-iodophenoxy)acetate
CID 70249415
(3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate
CID 9140499

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(4-phenylmethoxyphenoxy)acetate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(4-phenylmethoxyphenoxy)acetate (CID 24518249) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(4-phenylmethoxyphenoxy)acetate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(4-phenylmethoxyphenoxy)acetate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(4-phenylmethoxyphenoxy)acetate is CN1C(=C(C#N)C(=O)COC(=O)COc2ccc(OCc3ccccc3)cc2)N(C)c2ccccc21.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(4-phenylmethoxyphenoxy)acetate?
The InChIKey is RADWMTZKMUIEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-30-24-10-6-7-11-25(24)31(2)28(30)23(16-29)26(32)18-36-27(33)19-35-22-14-12-21(13-15-22)34-17-20-8-4-3-5-9-20/h3-15H,17-19H2,1-2H3.
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(4-phenylmethoxyphenoxy)acetate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(4-phenylmethoxyphenoxy)acetate has a molecular weight of 483.52 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(4-phenylmethoxyphenoxy)acetate is sourced from PubChem (CID 24518249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).