1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone

C50H50N4O4 — CID 123569709

IUPAC1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCCOc1ccc(CCc2nc3ccc(-c4ccccc4C(C)=O)cc3[nH]2)cc1.CCOc1ccc(CCc2nc3ccc(-c4ccccc4C(C)O)cc3[nH]2)cc1
InChIInChI=1S/C25H26N2O2.C25H24N2O2/c2*1-3-29-20-12-8-18(9-13-20)10-15-25-26-23-14-11-19(16-24(23)27-25)22-7-5-4-6-21(22)17(2)28/h4-9,11-14,16-17,28H,3,10,15H2,1-2H3,(H,26,27);4-9,11-14,16H,3,10,15H2,1-2H3,(H,26,27)
InChIKeyYGCCMCCPTHILHX-UHFFFAOYSA-N
MW770.97 g/mol
LogP11.08
Rot. Bonds14

About 1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone

1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone (PubChem CID 123569709) has the molecular formula C50H50N4O4 and a molecular weight of 770.97 g/mol. Its IUPAC name is 1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone
PubChem CID123569709
Molecular FormulaC50H50N4O4
Molecular Weight770.97 g/mol
Exact Mass770.38
IUPAC Name1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCCOc1ccc(CCc2nc3ccc(-c4ccccc4C(C)=O)cc3[nH]2)cc1.CCOc1ccc(CCc2nc3ccc(-c4ccccc4C(C)O)cc3[nH]2)cc1
InChIInChI=1S/C25H26N2O2.C25H24N2O2/c2*1-3-29-20-12-8-18(9-13-20)10-15-25-26-23-14-11-19(16-24(23)27-25)22-7-5-4-6-21(22)17(2)28/h4-9,11-14,16-17,28H,3,10,15H2,1-2H3,(H,26,27);4-9,11-14,16H,3,10,15H2,1-2H3,(H,26,27)
InChIKeyYGCCMCCPTHILHX-UHFFFAOYSA-N
XLogP11.08
TPSA113.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.97
LogP ≤ 511.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone (CID 123569709) is 1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone is CCOc1ccc(CCc2nc3ccc(-c4ccccc4C(C)=O)cc3[nH]2)cc1.CCOc1ccc(CCc2nc3ccc(-c4ccccc4C(C)O)cc3[nH]2)cc1.
What is the InChIKey of 1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The InChIKey is YGCCMCCPTHILHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2.C25H24N2O2/c2*1-3-29-20-12-8-18(9-13-20)10-15-25-26-23-14-11-19(16-24(23)27-25)22-7-5-4-6-21(22)17(2)28/h4-9,11-14,16-17,28H,3,10,15H2,1-2H3,(H,26,27);4-9,11-14,16H,3,10,15H2,1-2H3,(H,26,27).
What are the key properties of 1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone has a molecular weight of 770.97 g/mol, XLogP of 11.08, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(4-ethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 123569709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).