(E)-3-(5-tert-butyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid

C17H22N2O2 — CID 84643656

IUPAC(E)-3-(5-tert-butyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
SMILESCC(C)n1c(/C=C/C(=O)O)nc2cc(C(C)(C)C)ccc21
InChIInChI=1S/C17H22N2O2/c1-11(2)19-14-7-6-12(17(3,4)5)10-13(14)18-15(19)8-9-16(20)21/h6-11H,1-5H3,(H,20,21)/b9-8+
InChIKeyBRZBARAKYWQGRG-CMDGGOBGSA-N
MW286.38 g/mol
LogP4.01
Rot. Bonds3

About (E)-3-(5-tert-butyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid

(E)-3-(5-tert-butyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid (PubChem CID 84643656) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (E)-3-(5-tert-butyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-tert-butyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
PubChem CID84643656
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(E)-3-(5-tert-butyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
SMILESCC(C)n1c(/C=C/C(=O)O)nc2cc(C(C)(C)C)ccc21
InChIInChI=1S/C17H22N2O2/c1-11(2)19-14-7-6-12(17(3,4)5)10-13(14)18-15(19)8-9-16(20)21/h6-11H,1-5H3,(H,20,21)/b9-8+
InChIKeyBRZBARAKYWQGRG-CMDGGOBGSA-N
XLogP4.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-tert-butyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-tert-butyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid (CID 84643656) is (E)-3-(5-tert-butyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-tert-butyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-tert-butyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid is CC(C)n1c(/C=C/C(=O)O)nc2cc(C(C)(C)C)ccc21.
What is the InChIKey of (E)-3-(5-tert-butyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid?
The InChIKey is BRZBARAKYWQGRG-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11(2)19-14-7-6-12(17(3,4)5)10-13(14)18-15(19)8-9-16(20)21/h6-11H,1-5H3,(H,20,21)/b9-8+.
What are the key properties of (E)-3-(5-tert-butyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid?
(E)-3-(5-tert-butyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid has a molecular weight of 286.38 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-tert-butyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 84643656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).