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

C28H29FN2O4 — CID 156583451

IUPACethyl 1-butyl-2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]benzimidazole-5-carboxylate
SMILESCCCCn1c(-c2ccc(OCc3cccc(F)c3)c(OC)c2)nc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C28H29FN2O4/c1-4-6-14-31-24-12-10-21(28(32)34-5-2)16-23(24)30-27(31)20-11-13-25(26(17-20)33-3)35-18-19-8-7-9-22(29)15-19/h7-13,15-17H,4-6,14,18H2,1-3H3
InChIKeyIGVHSIIVOIFGMX-UHFFFAOYSA-N
MW476.55 g/mol
LogP6.41
Rot. Bonds10

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

ethyl 1-butyl-2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]benzimidazole-5-carboxylate (PubChem CID 156583451) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is ethyl 1-butyl-2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-butyl-2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]benzimidazole-5-carboxylate
PubChem CID156583451
Molecular FormulaC28H29FN2O4
Molecular Weight476.55 g/mol
Exact Mass476.21
IUPAC Nameethyl 1-butyl-2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]benzimidazole-5-carboxylate
SMILESCCCCn1c(-c2ccc(OCc3cccc(F)c3)c(OC)c2)nc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C28H29FN2O4/c1-4-6-14-31-24-12-10-21(28(32)34-5-2)16-23(24)30-27(31)20-11-13-25(26(17-20)33-3)35-18-19-8-7-9-22(29)15-19/h7-13,15-17H,4-6,14,18H2,1-3H3
InChIKeyIGVHSIIVOIFGMX-UHFFFAOYSA-N
XLogP6.41
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-butyl-2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-butyl-2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]benzimidazole-5-carboxylate (CID 156583451) is ethyl 1-butyl-2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-butyl-2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-butyl-2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]benzimidazole-5-carboxylate is CCCCn1c(-c2ccc(OCc3cccc(F)c3)c(OC)c2)nc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 1-butyl-2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]benzimidazole-5-carboxylate?
The InChIKey is IGVHSIIVOIFGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O4/c1-4-6-14-31-24-12-10-21(28(32)34-5-2)16-23(24)30-27(31)20-11-13-25(26(17-20)33-3)35-18-19-8-7-9-22(29)15-19/h7-13,15-17H,4-6,14,18H2,1-3H3.
What are the key properties of ethyl 1-butyl-2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]benzimidazole-5-carboxylate?
ethyl 1-butyl-2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]benzimidazole-5-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 6.41, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butyl-2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 156583451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).