6-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol

C38H42O4 — CID 100970086

IUPAC6-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
SMILESCCCCCCOc1ccc(OCCCCCC)c(-c2ccc3c(-c4c(O)ccc5ccccc45)c(O)ccc3c2)c1
InChIInChI=1S/C38H42O4/c1-3-5-7-11-23-41-30-18-22-36(42-24-12-8-6-4-2)33(26-30)29-15-19-32-28(25-29)17-21-35(40)38(32)37-31-14-10-9-13-27(31)16-20-34(37)39/h9-10,13-22,25-26,39-40H,3-8,11-12,23-24H2,1-2H3
InChIKeyBTOGQFUYOUWFEF-UHFFFAOYSA-N
MW562.75 g/mol
LogP10.66
Rot. Bonds14

About 6-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol

6-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol (PubChem CID 100970086) has the molecular formula C38H42O4 and a molecular weight of 562.75 g/mol. Its IUPAC name is 6-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol.

Molecular Properties

Compound Name6-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
PubChem CID100970086
Molecular FormulaC38H42O4
Molecular Weight562.75 g/mol
Exact Mass562.31
IUPAC Name6-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
SMILESCCCCCCOc1ccc(OCCCCCC)c(-c2ccc3c(-c4c(O)ccc5ccccc45)c(O)ccc3c2)c1
InChIInChI=1S/C38H42O4/c1-3-5-7-11-23-41-30-18-22-36(42-24-12-8-6-4-2)33(26-30)29-15-19-32-28(25-29)17-21-35(40)38(32)37-31-14-10-9-13-27(31)16-20-34(37)39/h9-10,13-22,25-26,39-40H,3-8,11-12,23-24H2,1-2H3
InChIKeyBTOGQFUYOUWFEF-UHFFFAOYSA-N
XLogP10.66
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.75
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 100970087
1-(2-pentoxynaphthalen-1-yl)naphthalen-2-ol
CID 58560218
1-[2-[4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]naphthalen-2-ol
CID 12008941
4-[4-[11-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]benzonitrile
CID 53496140
6-pentoxynaphthalen-1-ol
CID 22144289
1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene
CID 102054330
2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene
CID 155925838
2-(4-butoxy-2-fluorophenyl)-5-[4-[7-[1-[2-[7-[4-[2-(4-butoxy-2-fluorophenyl)pyrimidin-5-yl]phenoxy]heptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptoxy]phenyl]pyrimidine
CID 102215453
9-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]anthracene
CID 132531033
1,6-dipentoxynaphthalene
CID 22144299
4,5-dihexoxyhexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
CID 177405300
2-(4-anthracen-2-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol;2-(4-anthracen-9-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol;2-(4-chrysen-6-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol;2-(4-hexoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3-diol
CID 165028319

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
The IUPAC name of 6-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol (CID 100970086) is 6-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol.
What is the SMILES notation for 6-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
The canonical SMILES for 6-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol is CCCCCCOc1ccc(OCCCCCC)c(-c2ccc3c(-c4c(O)ccc5ccccc45)c(O)ccc3c2)c1.
What is the InChIKey of 6-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
The InChIKey is BTOGQFUYOUWFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O4/c1-3-5-7-11-23-41-30-18-22-36(42-24-12-8-6-4-2)33(26-30)29-15-19-32-28(25-29)17-21-35(40)38(32)37-31-14-10-9-13-27(31)16-20-34(37)39/h9-10,13-22,25-26,39-40H,3-8,11-12,23-24H2,1-2H3.
What are the key properties of 6-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
6-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol has a molecular weight of 562.75 g/mol, XLogP of 10.66, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol is sourced from PubChem (CID 100970086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).