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

C25H23FN2O4 — CID 156583439

IUPACethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3cccc(F)c3)c(OC)c1)n2C
InChIInChI=1S/C25H23FN2O4/c1-4-31-25(29)18-8-10-21-20(13-18)27-24(28(21)2)17-9-11-22(23(14-17)30-3)32-15-16-6-5-7-19(26)12-16/h5-14H,4,15H2,1-3H3
InChIKeyPBNYLPSAHSEKFU-UHFFFAOYSA-N
MW434.47 g/mol
LogP5.14
Rot. Bonds7

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

ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate (PubChem CID 156583439) has the molecular formula C25H23FN2O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate
PubChem CID156583439
Molecular FormulaC25H23FN2O4
Molecular Weight434.47 g/mol
Exact Mass434.16
IUPAC Nameethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3cccc(F)c3)c(OC)c1)n2C
InChIInChI=1S/C25H23FN2O4/c1-4-31-25(29)18-8-10-21-20(13-18)27-24(28(21)2)17-9-11-22(23(14-17)30-3)32-15-16-6-5-7-19(26)12-16/h5-14H,4,15H2,1-3H3
InChIKeyPBNYLPSAHSEKFU-UHFFFAOYSA-N
XLogP5.14
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate (CID 156583439) is ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3cccc(F)c3)c(OC)c1)n2C.
What is the InChIKey of ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate?
The InChIKey is PBNYLPSAHSEKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4/c1-4-31-25(29)18-8-10-21-20(13-18)27-24(28(21)2)17-9-11-22(23(14-17)30-3)32-15-16-6-5-7-19(26)12-16/h5-14H,4,15H2,1-3H3.
What are the key properties of ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate?
ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-methylbenzimidazole-5-carboxylate has a molecular weight of 434.47 g/mol, XLogP of 5.14, 7 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-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 156583439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).