(E)-3-(4-tert-butyl-1-ethylbenzimidazol-2-yl)prop-2-enoic acid

C16H20N2O2 — CID 84641774

IUPAC(E)-3-(4-tert-butyl-1-ethylbenzimidazol-2-yl)prop-2-enoic acid
SMILESCCn1c(/C=C/C(=O)O)nc2c(C(C)(C)C)cccc21
InChIInChI=1S/C16H20N2O2/c1-5-18-12-8-6-7-11(16(2,3)4)15(12)17-13(18)9-10-14(19)20/h6-10H,5H2,1-4H3,(H,19,20)/b10-9+
InChIKeyBYTVAQQBOJANMD-MDZDMXLPSA-N
MW272.35 g/mol
LogP3.45
Rot. Bonds3

About (E)-3-(4-tert-butyl-1-ethylbenzimidazol-2-yl)prop-2-enoic acid

(E)-3-(4-tert-butyl-1-ethylbenzimidazol-2-yl)prop-2-enoic acid (PubChem CID 84641774) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (E)-3-(4-tert-butyl-1-ethylbenzimidazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-tert-butyl-1-ethylbenzimidazol-2-yl)prop-2-enoic acid
PubChem CID84641774
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(E)-3-(4-tert-butyl-1-ethylbenzimidazol-2-yl)prop-2-enoic acid
SMILESCCn1c(/C=C/C(=O)O)nc2c(C(C)(C)C)cccc21
InChIInChI=1S/C16H20N2O2/c1-5-18-12-8-6-7-11(16(2,3)4)15(12)17-13(18)9-10-14(19)20/h6-10H,5H2,1-4H3,(H,19,20)/b10-9+
InChIKeyBYTVAQQBOJANMD-MDZDMXLPSA-N
XLogP3.45
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.45
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-(1-ethyl-4-methylbenzimidazol-2-yl)prop-2-enoic acid
CID 84626052
(E)-3-(4-bromo-1-ethyl-6-methylbenzimidazol-2-yl)prop-2-enoic acid
CID 84645158
3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid
CID 593912
(E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoic acid
CID 90130753
2-(1-bromo-5-tert-butyl-3-methylimidazo[1,2-a]benzimidazol-2-yl)acetic acid
CID 84647011
1-ethyl-2-[(E)-2-(1-ethylbenzimidazol-2-yl)ethenyl]benzimidazole;dihydrate
CID 139069013
1-ethyl-4-fluorobenzimidazole-2-carboxylic acid
CID 124927269
ethyl (E)-3-(8-tert-butyl-2-methylquinolin-4-yl)prop-2-enoate
CID 82580029
(Z)-3-(2-cyano-9-ethylcarbazol-3-yl)prop-2-enoic acid
CID 175282763
(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]prop-2-enoic acid
CID 68687624
2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid
CID 113332177
(E)-3-(5-tert-butyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84643656

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butyl-1-ethylbenzimidazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-tert-butyl-1-ethylbenzimidazol-2-yl)prop-2-enoic acid (CID 84641774) is (E)-3-(4-tert-butyl-1-ethylbenzimidazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-tert-butyl-1-ethylbenzimidazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-tert-butyl-1-ethylbenzimidazol-2-yl)prop-2-enoic acid is CCn1c(/C=C/C(=O)O)nc2c(C(C)(C)C)cccc21.
What is the InChIKey of (E)-3-(4-tert-butyl-1-ethylbenzimidazol-2-yl)prop-2-enoic acid?
The InChIKey is BYTVAQQBOJANMD-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-5-18-12-8-6-7-11(16(2,3)4)15(12)17-13(18)9-10-14(19)20/h6-10H,5H2,1-4H3,(H,19,20)/b10-9+.
What are the key properties of (E)-3-(4-tert-butyl-1-ethylbenzimidazol-2-yl)prop-2-enoic acid?
(E)-3-(4-tert-butyl-1-ethylbenzimidazol-2-yl)prop-2-enoic acid has a molecular weight of 272.35 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butyl-1-ethylbenzimidazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 84641774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).