2-[4-[2-[4-(2-hydroxyethoxy)-3,5-di(quinolin-8-yl)phenyl]propan-2-yl]-2,6-di(quinolin-8-yl)phenoxy]ethanol

C55H44N4O4 — CID 174196840

IUPAC2-[4-[2-[4-(2-hydroxyethoxy)-3,5-di(quinolin-8-yl)phenyl]propan-2-yl]-2,6-di(quinolin-8-yl)phenoxy]ethanol
SMILESCC(C)(c1cc(-c2cccc3cccnc23)c(OCCO)c(-c2cccc3cccnc23)c1)c1cc(-c2cccc3cccnc23)c(OCCO)c(-c2cccc3cccnc23)c1
InChIInChI=1S/C55H44N4O4/c1-55(2,39-31-45(41-19-3-11-35-15-7-23-56-49(35)41)53(62-29-27-60)46(32-39)42-20-4-12-36-16-8-24-57-50(36)42)40-33-47(43-21-5-13-37-17-9-25-58-51(37)43)54(63-30-28-61)48(34-40)44-22-6-14-38-18-10-26-59-52(38)44/h3-26,31-34,60-61H,27-30H2,1-2H3
InChIKeyRUHHFAQKWOXCGS-UHFFFAOYSA-N
MW824.98 g/mol
LogP11.62
Rot. Bonds12

About 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-di(quinolin-8-yl)phenyl]propan-2-yl]-2,6-di(quinolin-8-yl)phenoxy]ethanol

2-[4-[2-[4-(2-hydroxyethoxy)-3,5-di(quinolin-8-yl)phenyl]propan-2-yl]-2,6-di(quinolin-8-yl)phenoxy]ethanol (PubChem CID 174196840) has the molecular formula C55H44N4O4 and a molecular weight of 824.98 g/mol. Its IUPAC name is 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-di(quinolin-8-yl)phenyl]propan-2-yl]-2,6-di(quinolin-8-yl)phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[2-[4-(2-hydroxyethoxy)-3,5-di(quinolin-8-yl)phenyl]propan-2-yl]-2,6-di(quinolin-8-yl)phenoxy]ethanol
PubChem CID174196840
Molecular FormulaC55H44N4O4
Molecular Weight824.98 g/mol
Exact Mass824.34
IUPAC Name2-[4-[2-[4-(2-hydroxyethoxy)-3,5-di(quinolin-8-yl)phenyl]propan-2-yl]-2,6-di(quinolin-8-yl)phenoxy]ethanol
SMILESCC(C)(c1cc(-c2cccc3cccnc23)c(OCCO)c(-c2cccc3cccnc23)c1)c1cc(-c2cccc3cccnc23)c(OCCO)c(-c2cccc3cccnc23)c1
InChIInChI=1S/C55H44N4O4/c1-55(2,39-31-45(41-19-3-11-35-15-7-23-56-49(35)41)53(62-29-27-60)46(32-39)42-20-4-12-36-16-8-24-57-50(36)42)40-33-47(43-21-5-13-37-17-9-25-58-51(37)43)54(63-30-28-61)48(34-40)44-22-6-14-38-18-10-26-59-52(38)44/h3-26,31-34,60-61H,27-30H2,1-2H3
InChIKeyRUHHFAQKWOXCGS-UHFFFAOYSA-N
XLogP11.62
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.98
LogP ≤ 511.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-(3-quinolin-8-ylphenyl)quinoline
CID 90955641
6-[5-[2-[3,5-bis(6-cyanonaphthalen-2-yl)-4-(2-hydroxyethoxy)phenyl]propan-2-yl]-3-(6-cyanonaphthalen-2-yl)-2-(2-hydroxyethoxy)phenyl]naphthalene-2-carbonitrile
CID 174196801
2-[4-[2-[3,5-difluoro-4-(2-hydroxyethoxy)phenyl]propan-2-yl]-2,6-difluorophenoxy]ethanol
CID 139831995
2-[4-[4-(2-hydroxyethoxy)-3,5-dinaphthalen-1-ylphenyl]sulfanyl-2,6-dinaphthalen-1-ylphenoxy]ethanol
CID 167506448
N-[(2-quinolin-8-ylphenyl)methyl]ethanamine
CID 81224519
8-[2-methyl-4-(trifluoromethyl)phenyl]quinoline
CID 126516375
mercury;8-phenylquinoline;hydrate
CID 174770535
8-[2-(3-methylphenyl)phenyl]quinoline
CID 134445651
bis(1,10-phenanthroline);ruthenium
CID 15001085
3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propan-1-ol
CID 10027248
8-[3-(10-phenylanthracen-9-yl)naphthalen-1-yl]quinoline
CID 146665542
methyl 3-quinolin-8-ylbenzoate
CID 4189037

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-di(quinolin-8-yl)phenyl]propan-2-yl]-2,6-di(quinolin-8-yl)phenoxy]ethanol?
The IUPAC name of 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-di(quinolin-8-yl)phenyl]propan-2-yl]-2,6-di(quinolin-8-yl)phenoxy]ethanol (CID 174196840) is 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-di(quinolin-8-yl)phenyl]propan-2-yl]-2,6-di(quinolin-8-yl)phenoxy]ethanol.
What is the SMILES notation for 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-di(quinolin-8-yl)phenyl]propan-2-yl]-2,6-di(quinolin-8-yl)phenoxy]ethanol?
The canonical SMILES for 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-di(quinolin-8-yl)phenyl]propan-2-yl]-2,6-di(quinolin-8-yl)phenoxy]ethanol is CC(C)(c1cc(-c2cccc3cccnc23)c(OCCO)c(-c2cccc3cccnc23)c1)c1cc(-c2cccc3cccnc23)c(OCCO)c(-c2cccc3cccnc23)c1.
What is the InChIKey of 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-di(quinolin-8-yl)phenyl]propan-2-yl]-2,6-di(quinolin-8-yl)phenoxy]ethanol?
The InChIKey is RUHHFAQKWOXCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44N4O4/c1-55(2,39-31-45(41-19-3-11-35-15-7-23-56-49(35)41)53(62-29-27-60)46(32-39)42-20-4-12-36-16-8-24-57-50(36)42)40-33-47(43-21-5-13-37-17-9-25-58-51(37)43)54(63-30-28-61)48(34-40)44-22-6-14-38-18-10-26-59-52(38)44/h3-26,31-34,60-61H,27-30H2,1-2H3.
What are the key properties of 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-di(quinolin-8-yl)phenyl]propan-2-yl]-2,6-di(quinolin-8-yl)phenoxy]ethanol?
2-[4-[2-[4-(2-hydroxyethoxy)-3,5-di(quinolin-8-yl)phenyl]propan-2-yl]-2,6-di(quinolin-8-yl)phenoxy]ethanol has a molecular weight of 824.98 g/mol, XLogP of 11.62, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-di(quinolin-8-yl)phenyl]propan-2-yl]-2,6-di(quinolin-8-yl)phenoxy]ethanol is sourced from PubChem (CID 174196840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).