(E)-3-(4,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid

C15H18N2O2 — CID 84637191

IUPAC(E)-3-(4,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
SMILESCc1cc(C)c2nc(/C=C/C(=O)O)n(C(C)C)c2c1
InChIInChI=1S/C15H18N2O2/c1-9(2)17-12-8-10(3)7-11(4)15(12)16-13(17)5-6-14(18)19/h5-9H,1-4H3,(H,18,19)/b6-5+
InChIKeyYIGRSUNRNITWBI-AATRIKPKSA-N
MW258.32 g/mol
LogP3.33
Rot. Bonds3

About (E)-3-(4,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid

(E)-3-(4,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid (PubChem CID 84637191) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (E)-3-(4,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
PubChem CID84637191
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(E)-3-(4,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
SMILESCc1cc(C)c2nc(/C=C/C(=O)O)n(C(C)C)c2c1
InChIInChI=1S/C15H18N2O2/c1-9(2)17-12-8-10(3)7-11(4)15(12)16-13(17)5-6-14(18)19/h5-9H,1-4H3,(H,18,19)/b6-5+
InChIKeyYIGRSUNRNITWBI-AATRIKPKSA-N
XLogP3.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.33
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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Related Compounds

(E)-3-(5-tert-butyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84643656
(E)-3-(4-bromo-1-ethyl-6-methylbenzimidazol-2-yl)prop-2-enoic acid
CID 84645158
(E)-3-(6-chloro-7-methyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84642469
(E)-3-(2,6,8-trimethylquinolin-4-yl)prop-2-enoic acid
CID 82448534
(E)-3-(1-ethyl-4-methylbenzimidazol-2-yl)prop-2-enoic acid
CID 84626052
(E)-3-(2-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoic acid
CID 116985655
(E)-3-(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84638120
(E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 82528422
2,4-dimethyl-1,6-di(propan-2-yl)benzimidazole
CID 138741311
6-ethyl-2,4-dimethyl-1-propan-2-ylbenzimidazole
CID 156802411
(E)-3-(5,7-dimethyl-1H-indol-3-yl)prop-2-enoic acid
CID 82492862
(E)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)prop-2-enoic acid
CID 84632832

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid (CID 84637191) is (E)-3-(4,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid is Cc1cc(C)c2nc(/C=C/C(=O)O)n(C(C)C)c2c1.
What is the InChIKey of (E)-3-(4,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid?
The InChIKey is YIGRSUNRNITWBI-AATRIKPKSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-9(2)17-12-8-10(3)7-11(4)15(12)16-13(17)5-6-14(18)19/h5-9H,1-4H3,(H,18,19)/b6-5+.
What are the key properties of (E)-3-(4,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid?
(E)-3-(4,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid has a molecular weight of 258.32 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 84637191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).