4-O-[3-(benzimidazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate

C20H20N2O8 — CID 140732334

IUPAC4-O-[3-(benzimidazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(Cn1cnc2ccccc21)OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C20H20N2O8/c1-27-17(23)7-9-19(25)29-12-14(30-20(26)10-8-18(24)28-2)11-22-13-21-15-5-3-4-6-16(15)22/h3-10,13-14H,11-12H2,1-2H3/b9-7+,10-8+
InChIKeyUJUSVWHJVUXAIS-FIFLTTCUSA-N
MW416.39 g/mol
LogP0.95
Rot. Bonds9

About 4-O-[3-(benzimidazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate

4-O-[3-(benzimidazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 140732334) has the molecular formula C20H20N2O8 and a molecular weight of 416.39 g/mol. Its IUPAC name is 4-O-[3-(benzimidazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[3-(benzimidazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID140732334
Molecular FormulaC20H20N2O8
Molecular Weight416.39 g/mol
Exact Mass416.12
IUPAC Name4-O-[3-(benzimidazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(Cn1cnc2ccccc21)OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C20H20N2O8/c1-27-17(23)7-9-19(25)29-12-14(30-20(26)10-8-18(24)28-2)11-22-13-21-15-5-3-4-6-16(15)22/h3-10,13-14H,11-12H2,1-2H3/b9-7+,10-8+
InChIKeyUJUSVWHJVUXAIS-FIFLTTCUSA-N
XLogP0.95
TPSA123.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-[3-indol-1-yl-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732391
methyl 2-amino-3-(benzimidazol-1-yl)propanoate
CID 20794416
[(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate
CID 1077021
[(2R)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate
CID 1077022
4-O-[3-(4-amino-2-oxopyrimidin-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732339
[1-(benzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-yl] acetate
CID 3155816
4-O-[3-(2-amino-6-oxo-1H-purin-9-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732342
methyl 3-(benzimidazol-1-yl)-2-phenylpropanoate
CID 64567462
3-(benzimidazol-1-yl)-2-methylpropanamide
CID 112688309
4-O-[3-(3,5-dihydro-1,2,4-triazol-4-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732380
(2R)-3-(benzimidazol-1-yl)-2-methylpropanoic acid
CID 806595
[1-(benzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-yl] acetate
CID 2946455

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-(benzimidazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[3-(benzimidazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate (CID 140732334) is 4-O-[3-(benzimidazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[3-(benzimidazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[3-(benzimidazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(Cn1cnc2ccccc21)OC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-[3-(benzimidazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is UJUSVWHJVUXAIS-FIFLTTCUSA-N. The full InChI is InChI=1S/C20H20N2O8/c1-27-17(23)7-9-19(25)29-12-14(30-20(26)10-8-18(24)28-2)11-22-13-21-15-5-3-4-6-16(15)22/h3-10,13-14H,11-12H2,1-2H3/b9-7+,10-8+.
What are the key properties of 4-O-[3-(benzimidazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[3-(benzimidazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 416.39 g/mol, XLogP of 0.95, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-(benzimidazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 140732334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).