ethyl 3-(2,4-dihydroxybutyl)-7-fluorobenzimidazole-5-carboxylate

C14H17FN2O4 — CID 175755381

IUPACethyl 3-(2,4-dihydroxybutyl)-7-fluorobenzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc(F)c2ncn(CC(O)CCO)c2c1
InChIInChI=1S/C14H17FN2O4/c1-2-21-14(20)9-5-11(15)13-12(6-9)17(8-16-13)7-10(19)3-4-18/h5-6,8,10,18-19H,2-4,7H2,1H3
InChIKeyFLAZGGLPESGZSQ-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.10
Rot. Bonds6

About ethyl 3-(2,4-dihydroxybutyl)-7-fluorobenzimidazole-5-carboxylate

ethyl 3-(2,4-dihydroxybutyl)-7-fluorobenzimidazole-5-carboxylate (PubChem CID 175755381) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is ethyl 3-(2,4-dihydroxybutyl)-7-fluorobenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,4-dihydroxybutyl)-7-fluorobenzimidazole-5-carboxylate
PubChem CID175755381
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Nameethyl 3-(2,4-dihydroxybutyl)-7-fluorobenzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc(F)c2ncn(CC(O)CCO)c2c1
InChIInChI=1S/C14H17FN2O4/c1-2-21-14(20)9-5-11(15)13-12(6-9)17(8-16-13)7-10(19)3-4-18/h5-6,8,10,18-19H,2-4,7H2,1H3
InChIKeyFLAZGGLPESGZSQ-UHFFFAOYSA-N
XLogP1.10
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-(2,4-dihydroxybutyl)-7-fluorobenzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dihydroxybutyl)-7-fluorobenzimidazole-5-carboxylate?
The IUPAC name of ethyl 3-(2,4-dihydroxybutyl)-7-fluorobenzimidazole-5-carboxylate (CID 175755381) is ethyl 3-(2,4-dihydroxybutyl)-7-fluorobenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(2,4-dihydroxybutyl)-7-fluorobenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 3-(2,4-dihydroxybutyl)-7-fluorobenzimidazole-5-carboxylate is CCOC(=O)c1cc(F)c2ncn(CC(O)CCO)c2c1.
What is the InChIKey of ethyl 3-(2,4-dihydroxybutyl)-7-fluorobenzimidazole-5-carboxylate?
The InChIKey is FLAZGGLPESGZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-2-21-14(20)9-5-11(15)13-12(6-9)17(8-16-13)7-10(19)3-4-18/h5-6,8,10,18-19H,2-4,7H2,1H3.
What are the key properties of ethyl 3-(2,4-dihydroxybutyl)-7-fluorobenzimidazole-5-carboxylate?
ethyl 3-(2,4-dihydroxybutyl)-7-fluorobenzimidazole-5-carboxylate has a molecular weight of 296.30 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dihydroxybutyl)-7-fluorobenzimidazole-5-carboxylate is sourced from PubChem (CID 175755381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).