ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-hexylbenzimidazole-5-carboxylate

C30H33FN2O4 — CID 156583459

IUPACethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-hexylbenzimidazole-5-carboxylate
SMILESCCCCCCn1c(-c2ccc(OCc3cccc(F)c3)c(OC)c2)nc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C30H33FN2O4/c1-4-6-7-8-16-33-26-14-12-23(30(34)36-5-2)18-25(26)32-29(33)22-13-15-27(28(19-22)35-3)37-20-21-10-9-11-24(31)17-21/h9-15,17-19H,4-8,16,20H2,1-3H3
InChIKeyGDBXFHFSSJXISX-UHFFFAOYSA-N
MW504.60 g/mol
LogP7.19
Rot. Bonds12

About ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-hexylbenzimidazole-5-carboxylate

ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-hexylbenzimidazole-5-carboxylate (PubChem CID 156583459) has the molecular formula C30H33FN2O4 and a molecular weight of 504.60 g/mol. Its IUPAC name is ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-hexylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-hexylbenzimidazole-5-carboxylate
PubChem CID156583459
Molecular FormulaC30H33FN2O4
Molecular Weight504.60 g/mol
Exact Mass504.24
IUPAC Nameethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-hexylbenzimidazole-5-carboxylate
SMILESCCCCCCn1c(-c2ccc(OCc3cccc(F)c3)c(OC)c2)nc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C30H33FN2O4/c1-4-6-7-8-16-33-26-14-12-23(30(34)36-5-2)18-25(26)32-29(33)22-13-15-27(28(19-22)35-3)37-20-21-10-9-11-24(31)17-21/h9-15,17-19H,4-8,16,20H2,1-3H3
InChIKeyGDBXFHFSSJXISX-UHFFFAOYSA-N
XLogP7.19
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.60
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-hexylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-hexylbenzimidazole-5-carboxylate (CID 156583459) is ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-hexylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-hexylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-hexylbenzimidazole-5-carboxylate is CCCCCCn1c(-c2ccc(OCc3cccc(F)c3)c(OC)c2)nc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-hexylbenzimidazole-5-carboxylate?
The InChIKey is GDBXFHFSSJXISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O4/c1-4-6-7-8-16-33-26-14-12-23(30(34)36-5-2)18-25(26)32-29(33)22-13-15-27(28(19-22)35-3)37-20-21-10-9-11-24(31)17-21/h9-15,17-19H,4-8,16,20H2,1-3H3.
What are the key properties of ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-hexylbenzimidazole-5-carboxylate?
ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-hexylbenzimidazole-5-carboxylate has a molecular weight of 504.60 g/mol, XLogP of 7.19, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-hexylbenzimidazole-5-carboxylate is sourced from PubChem (CID 156583459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).