4-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]butanoic acid

C29H28F2N2O6 — CID 118231497

IUPAC4-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(-c2ccc(-c3c(F)cc4[nH]c(O[C@H]5CO[C@H](CO)[C@@H](O)C5)nc4c3F)cc2)cc1
InChIInChI=1S/C29H28F2N2O6/c30-21-13-22-28(33-29(32-22)39-20-12-23(35)24(14-34)38-15-20)27(31)26(21)19-10-8-18(9-11-19)17-6-4-16(5-7-17)2-1-3-25(36)37/h4-11,13,20,23-24,34-35H,1-3,12,14-15H2,(H,32,33)(H,36,37)/t20-,23+,24-/m1/s1
InChIKeyPBRKHQKIVASPQH-FGCOXFRFSA-N
MW538.55 g/mol
LogP4.47
Rot. Bonds9

About 4-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]butanoic acid

4-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]butanoic acid (PubChem CID 118231497) has the molecular formula C29H28F2N2O6 and a molecular weight of 538.55 g/mol. Its IUPAC name is 4-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]butanoic acid
PubChem CID118231497
Molecular FormulaC29H28F2N2O6
Molecular Weight538.55 g/mol
Exact Mass538.19
IUPAC Name4-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(-c2ccc(-c3c(F)cc4[nH]c(O[C@H]5CO[C@H](CO)[C@@H](O)C5)nc4c3F)cc2)cc1
InChIInChI=1S/C29H28F2N2O6/c30-21-13-22-28(33-29(32-22)39-20-12-23(35)24(14-34)38-15-20)27(31)26(21)19-10-8-18(9-11-19)17-6-4-16(5-7-17)2-1-3-25(36)37/h4-11,13,20,23-24,34-35H,1-3,12,14-15H2,(H,32,33)(H,36,37)/t20-,23+,24-/m1/s1
InChIKeyPBRKHQKIVASPQH-FGCOXFRFSA-N
XLogP4.47
TPSA124.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]butanoic acid (CID 118231497) is 4-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]butanoic acid is O=C(O)CCCc1ccc(-c2ccc(-c3c(F)cc4[nH]c(O[C@H]5CO[C@H](CO)[C@@H](O)C5)nc4c3F)cc2)cc1.
What is the InChIKey of 4-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]butanoic acid?
The InChIKey is PBRKHQKIVASPQH-FGCOXFRFSA-N. The full InChI is InChI=1S/C29H28F2N2O6/c30-21-13-22-28(33-29(32-22)39-20-12-23(35)24(14-34)38-15-20)27(31)26(21)19-10-8-18(9-11-19)17-6-4-16(5-7-17)2-1-3-25(36)37/h4-11,13,20,23-24,34-35H,1-3,12,14-15H2,(H,32,33)(H,36,37)/t20-,23+,24-/m1/s1.
What are the key properties of 4-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]butanoic acid?
4-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]butanoic acid has a molecular weight of 538.55 g/mol, XLogP of 4.47, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]butanoic acid is sourced from PubChem (CID 118231497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).