butyl (E)-3-[2-(1-methylbenzimidazol-2-yl)phenyl]prop-2-enoate

C21H22N2O2 — CID 57332316

IUPACbutyl (E)-3-[2-(1-methylbenzimidazol-2-yl)phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccccc1-c1nc2ccccc2n1C
InChIInChI=1S/C21H22N2O2/c1-3-4-15-25-20(24)14-13-16-9-5-6-10-17(16)21-22-18-11-7-8-12-19(18)23(21)2/h5-14H,3-4,15H2,1-2H3/b14-13+
InChIKeyRTHXANANAIEVPI-BUHFOSPRSA-N
MW334.42 g/mol
LogP4.60
Rot. Bonds6

About butyl (E)-3-[2-(1-methylbenzimidazol-2-yl)phenyl]prop-2-enoate

butyl (E)-3-[2-(1-methylbenzimidazol-2-yl)phenyl]prop-2-enoate (PubChem CID 57332316) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is butyl (E)-3-[2-(1-methylbenzimidazol-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[2-(1-methylbenzimidazol-2-yl)phenyl]prop-2-enoate
PubChem CID57332316
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Namebutyl (E)-3-[2-(1-methylbenzimidazol-2-yl)phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccccc1-c1nc2ccccc2n1C
InChIInChI=1S/C21H22N2O2/c1-3-4-15-25-20(24)14-13-16-9-5-6-10-17(16)21-22-18-11-7-8-12-19(18)23(21)2/h5-14H,3-4,15H2,1-2H3/b14-13+
InChIKeyRTHXANANAIEVPI-BUHFOSPRSA-N
XLogP4.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[2-(1-methylbenzimidazol-2-yl)phenyl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[2-(1-methylbenzimidazol-2-yl)phenyl]prop-2-enoate (CID 57332316) is butyl (E)-3-[2-(1-methylbenzimidazol-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[2-(1-methylbenzimidazol-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[2-(1-methylbenzimidazol-2-yl)phenyl]prop-2-enoate is CCCCOC(=O)/C=C/c1ccccc1-c1nc2ccccc2n1C.
What is the InChIKey of butyl (E)-3-[2-(1-methylbenzimidazol-2-yl)phenyl]prop-2-enoate?
The InChIKey is RTHXANANAIEVPI-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-3-4-15-25-20(24)14-13-16-9-5-6-10-17(16)21-22-18-11-7-8-12-19(18)23(21)2/h5-14H,3-4,15H2,1-2H3/b14-13+.
What are the key properties of butyl (E)-3-[2-(1-methylbenzimidazol-2-yl)phenyl]prop-2-enoate?
butyl (E)-3-[2-(1-methylbenzimidazol-2-yl)phenyl]prop-2-enoate has a molecular weight of 334.42 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[2-(1-methylbenzimidazol-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 57332316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).