methyl 4-(benzimidazol-1-yl)-2-ethylbut-2-enoate

C14H16N2O2 — CID 77101605

IUPACmethyl 4-(benzimidazol-1-yl)-2-ethylbut-2-enoate
SMILESCCC(=CCn1cnc2ccccc21)C(=O)OC
InChIInChI=1S/C14H16N2O2/c1-3-11(14(17)18-2)8-9-16-10-15-12-6-4-5-7-13(12)16/h4-8,10H,3,9H2,1-2H3
InChIKeyPLMCCPLQZXOBNR-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.55
Rot. Bonds4

About methyl 4-(benzimidazol-1-yl)-2-ethylbut-2-enoate

methyl 4-(benzimidazol-1-yl)-2-ethylbut-2-enoate (PubChem CID 77101605) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl 4-(benzimidazol-1-yl)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(benzimidazol-1-yl)-2-ethylbut-2-enoate
PubChem CID77101605
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Namemethyl 4-(benzimidazol-1-yl)-2-ethylbut-2-enoate
SMILESCCC(=CCn1cnc2ccccc21)C(=O)OC
InChIInChI=1S/C14H16N2O2/c1-3-11(14(17)18-2)8-9-16-10-15-12-6-4-5-7-13(12)16/h4-8,10H,3,9H2,1-2H3
InChIKeyPLMCCPLQZXOBNR-UHFFFAOYSA-N
XLogP2.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(5,6-difluorobenzimidazol-1-yl)-2-ethylbut-2-enoate
CID 77101061
methyl 2-ethyl-4-indol-1-ylbut-2-enoate
CID 77101166
methyl 2-ethyl-4-(3-methyl-2-oxoquinoxalin-1-yl)but-2-enoate
CID 77101731
methyl 2-amino-3-(benzimidazol-1-yl)propanoate
CID 20794416
methyl 3-(benzimidazol-1-yl)-2-phenylpropanoate
CID 64567462
1-(butylsulfanylmethyl)benzimidazole
CID 4304990
4-(benzimidazol-1-yl)but-2-enoic acid
CID 76941121
methyl 2-ethyl-4-(5-phenyltetrazol-2-yl)but-2-enoate
CID 77100727
O-methyl 2-(benzimidazol-1-yl)ethanethioate
CID 88781568
methyl (Z)-4-(3-bromo-2-oxo-1-pyridinyl)-2-ethylbut-2-enoate
CID 114760309
3-(benzimidazol-1-yl)-2-methylpropanamide
CID 112688309
(2R)-3-(benzimidazol-1-yl)-2-methylpropanoic acid
CID 806595

Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzimidazol-1-yl)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(benzimidazol-1-yl)-2-ethylbut-2-enoate (CID 77101605) is methyl 4-(benzimidazol-1-yl)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(benzimidazol-1-yl)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(benzimidazol-1-yl)-2-ethylbut-2-enoate is CCC(=CCn1cnc2ccccc21)C(=O)OC.
What is the InChIKey of methyl 4-(benzimidazol-1-yl)-2-ethylbut-2-enoate?
The InChIKey is PLMCCPLQZXOBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-3-11(14(17)18-2)8-9-16-10-15-12-6-4-5-7-13(12)16/h4-8,10H,3,9H2,1-2H3.
What are the key properties of methyl 4-(benzimidazol-1-yl)-2-ethylbut-2-enoate?
methyl 4-(benzimidazol-1-yl)-2-ethylbut-2-enoate has a molecular weight of 244.29 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzimidazol-1-yl)-2-ethylbut-2-enoate is sourced from PubChem (CID 77101605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).