1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone

C52H46F4N4O4 — CID 123275761

IUPAC1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(C)(F)F)cc3)[nH]c2c1.CC(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(C)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H24F2N2O2.C26H22F2N2O2/c2*1-17(31)21-5-3-4-6-22(21)19-10-13-23-24(15-19)30-25(29-23)14-9-18-7-11-20(12-8-18)32-16-26(2,27)28/h3-15,17,31H,16H2,1-2H3,(H,29,30);3-15H,16H2,1-2H3,(H,29,30)/b2*14-9+
InChIKeyOWNLXSGDFZMUME-OBFWPVDISA-N
MW866.96 g/mol
LogP13.12
Rot. Bonds14

About 1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone

1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone (PubChem CID 123275761) has the molecular formula C52H46F4N4O4 and a molecular weight of 866.96 g/mol. Its IUPAC name is 1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
PubChem CID123275761
Molecular FormulaC52H46F4N4O4
Molecular Weight866.96 g/mol
Exact Mass866.35
IUPAC Name1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(C)(F)F)cc3)[nH]c2c1.CC(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(C)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H24F2N2O2.C26H22F2N2O2/c2*1-17(31)21-5-3-4-6-22(21)19-10-13-23-24(15-19)30-25(29-23)14-9-18-7-11-20(12-8-18)32-16-26(2,27)28/h3-15,17,31H,16H2,1-2H3,(H,29,30);3-15H,16H2,1-2H3,(H,29,30)/b2*14-9+
InChIKeyOWNLXSGDFZMUME-OBFWPVDISA-N
XLogP13.12
TPSA113.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.96
LogP ≤ 513.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone with MolForge

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Related Compounds

2-(4-(4-hydroxycyclohexyloxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11559383
2-[4-[3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]-3H-benzimidazole-5-carboxylic acid
CID 57388018
2-{5-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)vinyl]-2-furyl}benzoic acid
CID 5741668
[2-(4-phenylmethoxyphenyl)-3H-benzimidazol-5-yl]-[2-(trifluoromethyl)phenyl]methanol
CID 71568068
2,5-pentanediylbis(oxy-1,2-phenylene)]bis-1H-benzimidazole-5-carboxylic acid
CID 25255580
2-[4-[hydroxy-(4-methoxyphenyl)methyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 11303304
methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11584429
methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11706119
6-methyl-2-[2,3,5,6-tetrafluoro-4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid
CID 58073795
2-[2,3,5,6-tetrafluoro-4-(4-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid
CID 58073858
6-methyl-2-[2,3,5,6-tetrafluoro-4-(2-phenylmethoxyphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid
CID 88582992
methyl N-[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 91381629

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone (CID 123275761) is 1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone is CC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(C)(F)F)cc3)[nH]c2c1.CC(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(C)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The InChIKey is OWNLXSGDFZMUME-OBFWPVDISA-N. The full InChI is InChI=1S/C26H24F2N2O2.C26H22F2N2O2/c2*1-17(31)21-5-3-4-6-22(21)19-10-13-23-24(15-19)30-25(29-23)14-9-18-7-11-20(12-8-18)32-16-26(2,27)28/h3-15,17,31H,16H2,1-2H3,(H,29,30);3-15H,16H2,1-2H3,(H,29,30)/b2*14-9+.
What are the key properties of 1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone has a molecular weight of 866.96 g/mol, XLogP of 13.12, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 123275761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).