ethyl 2-[4-(2-butyl-6-fluorobenzimidazol-1-yl)phenyl]pentanoate

C24H29FN2O2 — CID 91460948

IUPACethyl 2-[4-(2-butyl-6-fluorobenzimidazol-1-yl)phenyl]pentanoate
SMILESCCCCc1nc2ccc(F)cc2n1-c1ccc(C(CCC)C(=O)OCC)cc1
InChIInChI=1S/C24H29FN2O2/c1-4-7-9-23-26-21-15-12-18(25)16-22(21)27(23)19-13-10-17(11-14-19)20(8-5-2)24(28)29-6-3/h10-16,20H,4-9H2,1-3H3
InChIKeyDSHAGRGDFZYGCW-UHFFFAOYSA-N
MW396.51 g/mol
LogP5.95
Rot. Bonds9

About ethyl 2-[4-(2-butyl-6-fluorobenzimidazol-1-yl)phenyl]pentanoate

ethyl 2-[4-(2-butyl-6-fluorobenzimidazol-1-yl)phenyl]pentanoate (PubChem CID 91460948) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is ethyl 2-[4-(2-butyl-6-fluorobenzimidazol-1-yl)phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[4-(2-butyl-6-fluorobenzimidazol-1-yl)phenyl]pentanoate
PubChem CID91460948
Molecular FormulaC24H29FN2O2
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Nameethyl 2-[4-(2-butyl-6-fluorobenzimidazol-1-yl)phenyl]pentanoate
SMILESCCCCc1nc2ccc(F)cc2n1-c1ccc(C(CCC)C(=O)OCC)cc1
InChIInChI=1S/C24H29FN2O2/c1-4-7-9-23-26-21-15-12-18(25)16-22(21)27(23)19-13-10-17(11-14-19)20(8-5-2)24(28)29-6-3/h10-16,20H,4-9H2,1-3H3
InChIKeyDSHAGRGDFZYGCW-UHFFFAOYSA-N
XLogP5.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-butyl-6-fluorobenzimidazol-1-yl)phenyl]pentanoate?
The IUPAC name of ethyl 2-[4-(2-butyl-6-fluorobenzimidazol-1-yl)phenyl]pentanoate (CID 91460948) is ethyl 2-[4-(2-butyl-6-fluorobenzimidazol-1-yl)phenyl]pentanoate.
What is the SMILES notation for ethyl 2-[4-(2-butyl-6-fluorobenzimidazol-1-yl)phenyl]pentanoate?
The canonical SMILES for ethyl 2-[4-(2-butyl-6-fluorobenzimidazol-1-yl)phenyl]pentanoate is CCCCc1nc2ccc(F)cc2n1-c1ccc(C(CCC)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[4-(2-butyl-6-fluorobenzimidazol-1-yl)phenyl]pentanoate?
The InChIKey is DSHAGRGDFZYGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O2/c1-4-7-9-23-26-21-15-12-18(25)16-22(21)27(23)19-13-10-17(11-14-19)20(8-5-2)24(28)29-6-3/h10-16,20H,4-9H2,1-3H3.
What are the key properties of ethyl 2-[4-(2-butyl-6-fluorobenzimidazol-1-yl)phenyl]pentanoate?
ethyl 2-[4-(2-butyl-6-fluorobenzimidazol-1-yl)phenyl]pentanoate has a molecular weight of 396.51 g/mol, XLogP of 5.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-butyl-6-fluorobenzimidazol-1-yl)phenyl]pentanoate is sourced from PubChem (CID 91460948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).