4-[3-[(3-fluoro-4-methoxyphenyl)methoxy]-4,5-dimethoxyphenyl]-1,3-dihydrobenzimidazol-2-one

C23H21FN2O5 — CID 176895356

IUPAC4-[3-[(3-fluoro-4-methoxyphenyl)methoxy]-4,5-dimethoxyphenyl]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1ccc(COc2cc(-c3cccc4[nH]c(=O)[nH]c34)cc(OC)c2OC)cc1F
InChIInChI=1S/C23H21FN2O5/c1-28-18-8-7-13(9-16(18)24)12-31-20-11-14(10-19(29-2)22(20)30-3)15-5-4-6-17-21(15)26-23(27)25-17/h4-11H,12H2,1-3H3,(H2,25,26,27)
InChIKeyGGCRWUYWGFUGKE-UHFFFAOYSA-N
MW424.43 g/mol
LogP4.27
Rot. Bonds7

About 4-[3-[(3-fluoro-4-methoxyphenyl)methoxy]-4,5-dimethoxyphenyl]-1,3-dihydrobenzimidazol-2-one

4-[3-[(3-fluoro-4-methoxyphenyl)methoxy]-4,5-dimethoxyphenyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 176895356) has the molecular formula C23H21FN2O5 and a molecular weight of 424.43 g/mol. Its IUPAC name is 4-[3-[(3-fluoro-4-methoxyphenyl)methoxy]-4,5-dimethoxyphenyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name4-[3-[(3-fluoro-4-methoxyphenyl)methoxy]-4,5-dimethoxyphenyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID176895356
Molecular FormulaC23H21FN2O5
Molecular Weight424.43 g/mol
Exact Mass424.14
IUPAC Name4-[3-[(3-fluoro-4-methoxyphenyl)methoxy]-4,5-dimethoxyphenyl]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1ccc(COc2cc(-c3cccc4[nH]c(=O)[nH]c34)cc(OC)c2OC)cc1F
InChIInChI=1S/C23H21FN2O5/c1-28-18-8-7-13(9-16(18)24)12-31-20-11-14(10-19(29-2)22(20)30-3)15-5-4-6-17-21(15)26-23(27)25-17/h4-11H,12H2,1-3H3,(H2,25,26,27)
InChIKeyGGCRWUYWGFUGKE-UHFFFAOYSA-N
XLogP4.27
TPSA85.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-fluoro-4-methoxyphenyl)methoxy]-4,5-dimethoxyphenyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 4-[3-[(3-fluoro-4-methoxyphenyl)methoxy]-4,5-dimethoxyphenyl]-1,3-dihydrobenzimidazol-2-one (CID 176895356) is 4-[3-[(3-fluoro-4-methoxyphenyl)methoxy]-4,5-dimethoxyphenyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 4-[3-[(3-fluoro-4-methoxyphenyl)methoxy]-4,5-dimethoxyphenyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 4-[3-[(3-fluoro-4-methoxyphenyl)methoxy]-4,5-dimethoxyphenyl]-1,3-dihydrobenzimidazol-2-one is COc1ccc(COc2cc(-c3cccc4[nH]c(=O)[nH]c34)cc(OC)c2OC)cc1F.
What is the InChIKey of 4-[3-[(3-fluoro-4-methoxyphenyl)methoxy]-4,5-dimethoxyphenyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is GGCRWUYWGFUGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5/c1-28-18-8-7-13(9-16(18)24)12-31-20-11-14(10-19(29-2)22(20)30-3)15-5-4-6-17-21(15)26-23(27)25-17/h4-11H,12H2,1-3H3,(H2,25,26,27).
What are the key properties of 4-[3-[(3-fluoro-4-methoxyphenyl)methoxy]-4,5-dimethoxyphenyl]-1,3-dihydrobenzimidazol-2-one?
4-[3-[(3-fluoro-4-methoxyphenyl)methoxy]-4,5-dimethoxyphenyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 424.43 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-fluoro-4-methoxyphenyl)methoxy]-4,5-dimethoxyphenyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 176895356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).