6-[4-[2-[4-(5,8-dihydroxynaphthalen-2-yl)oxyphenyl]propan-2-yl]phenoxy]naphthalene-1,4-diol

C35H28O6 — CID 123422321

IUPAC6-[4-[2-[4-(5,8-dihydroxynaphthalen-2-yl)oxyphenyl]propan-2-yl]phenoxy]naphthalene-1,4-diol
SMILESCC(C)(c1ccc(Oc2ccc3c(O)ccc(O)c3c2)cc1)c1ccc(Oc2ccc3c(O)ccc(O)c3c2)cc1
InChIInChI=1S/C35H28O6/c1-35(2,21-3-7-23(8-4-21)40-25-11-13-27-29(19-25)33(38)17-15-31(27)36)22-5-9-24(10-6-22)41-26-12-14-28-30(20-26)34(39)18-16-32(28)37/h3-20,36-39H,1-2H3
InChIKeyXQKZESXNCFQOFF-UHFFFAOYSA-N
MW544.60 g/mol
LogP8.73
Rot. Bonds6

About 6-[4-[2-[4-(5,8-dihydroxynaphthalen-2-yl)oxyphenyl]propan-2-yl]phenoxy]naphthalene-1,4-diol

6-[4-[2-[4-(5,8-dihydroxynaphthalen-2-yl)oxyphenyl]propan-2-yl]phenoxy]naphthalene-1,4-diol (PubChem CID 123422321) has the molecular formula C35H28O6 and a molecular weight of 544.60 g/mol. Its IUPAC name is 6-[4-[2-[4-(5,8-dihydroxynaphthalen-2-yl)oxyphenyl]propan-2-yl]phenoxy]naphthalene-1,4-diol.

Molecular Properties

Compound Name6-[4-[2-[4-(5,8-dihydroxynaphthalen-2-yl)oxyphenyl]propan-2-yl]phenoxy]naphthalene-1,4-diol
PubChem CID123422321
Molecular FormulaC35H28O6
Molecular Weight544.60 g/mol
Exact Mass544.19
IUPAC Name6-[4-[2-[4-(5,8-dihydroxynaphthalen-2-yl)oxyphenyl]propan-2-yl]phenoxy]naphthalene-1,4-diol
SMILESCC(C)(c1ccc(Oc2ccc3c(O)ccc(O)c3c2)cc1)c1ccc(Oc2ccc3c(O)ccc(O)c3c2)cc1
InChIInChI=1S/C35H28O6/c1-35(2,21-3-7-23(8-4-21)40-25-11-13-27-29(19-25)33(38)17-15-31(27)36)22-5-9-24(10-6-22)41-26-12-14-28-30(20-26)34(39)18-16-32(28)37/h3-20,36-39H,1-2H3
InChIKeyXQKZESXNCFQOFF-UHFFFAOYSA-N
XLogP8.73
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 58.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene
CID 102304470
4-[2-[4-(4-bromophenoxy)phenyl]propan-2-yl]phenol
CID 14710986
4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 69301255
2-[4-(2-phenylpropan-2-yl)phenoxy]phenol
CID 57058375
2,9-bis(4-tert-butylphenoxy)pentacene-5,7,12,14-tetrone
CID 86088016
2-tert-butyl-4-(3-tert-butyl-4-hydroxyphenoxy)phenol
CID 18178010
1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene
CID 143591790
4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzenethiol
CID 142069246
4-[4-(4-tert-butylphenoxy)phenoxy]phenol
CID 143727417
4-[2-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenol
CID 134487494
bis[4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]methanone;methane
CID 159686402
4-[4-[2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]phenol
CID 58792408

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[4-(5,8-dihydroxynaphthalen-2-yl)oxyphenyl]propan-2-yl]phenoxy]naphthalene-1,4-diol?
The IUPAC name of 6-[4-[2-[4-(5,8-dihydroxynaphthalen-2-yl)oxyphenyl]propan-2-yl]phenoxy]naphthalene-1,4-diol (CID 123422321) is 6-[4-[2-[4-(5,8-dihydroxynaphthalen-2-yl)oxyphenyl]propan-2-yl]phenoxy]naphthalene-1,4-diol.
What is the SMILES notation for 6-[4-[2-[4-(5,8-dihydroxynaphthalen-2-yl)oxyphenyl]propan-2-yl]phenoxy]naphthalene-1,4-diol?
The canonical SMILES for 6-[4-[2-[4-(5,8-dihydroxynaphthalen-2-yl)oxyphenyl]propan-2-yl]phenoxy]naphthalene-1,4-diol is CC(C)(c1ccc(Oc2ccc3c(O)ccc(O)c3c2)cc1)c1ccc(Oc2ccc3c(O)ccc(O)c3c2)cc1.
What is the InChIKey of 6-[4-[2-[4-(5,8-dihydroxynaphthalen-2-yl)oxyphenyl]propan-2-yl]phenoxy]naphthalene-1,4-diol?
The InChIKey is XQKZESXNCFQOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28O6/c1-35(2,21-3-7-23(8-4-21)40-25-11-13-27-29(19-25)33(38)17-15-31(27)36)22-5-9-24(10-6-22)41-26-12-14-28-30(20-26)34(39)18-16-32(28)37/h3-20,36-39H,1-2H3.
What are the key properties of 6-[4-[2-[4-(5,8-dihydroxynaphthalen-2-yl)oxyphenyl]propan-2-yl]phenoxy]naphthalene-1,4-diol?
6-[4-[2-[4-(5,8-dihydroxynaphthalen-2-yl)oxyphenyl]propan-2-yl]phenoxy]naphthalene-1,4-diol has a molecular weight of 544.60 g/mol, XLogP of 8.73, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[4-(5,8-dihydroxynaphthalen-2-yl)oxyphenyl]propan-2-yl]phenoxy]naphthalene-1,4-diol is sourced from PubChem (CID 123422321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).