3-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol

C38H42O4 — CID 100970087

IUPAC3-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
SMILESCCCCCCOc1ccc(OCCCCCC)c(-c2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)c1
InChIInChI=1S/C38H42O4/c1-3-5-7-13-23-41-29-20-22-35(42-24-14-8-6-4-2)32(26-29)33-25-28-16-10-12-18-31(28)37(38(33)40)36-30-17-11-9-15-27(30)19-21-34(36)39/h9-12,15-22,25-26,39-40H,3-8,13-14,23-24H2,1-2H3
InChIKeyQVTVYPGCNLAUEG-UHFFFAOYSA-N
MW562.75 g/mol
LogP10.66
Rot. Bonds14

About 3-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol

3-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol (PubChem CID 100970087) has the molecular formula C38H42O4 and a molecular weight of 562.75 g/mol. Its IUPAC name is 3-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol.

Molecular Properties

Compound Name3-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
PubChem CID100970087
Molecular FormulaC38H42O4
Molecular Weight562.75 g/mol
Exact Mass562.31
IUPAC Name3-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
SMILESCCCCCCOc1ccc(OCCCCCC)c(-c2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)c1
InChIInChI=1S/C38H42O4/c1-3-5-7-13-23-41-29-20-22-35(42-24-14-8-6-4-2)32(26-29)33-25-28-16-10-12-18-31(28)37(38(33)40)36-30-17-11-9-15-27(30)19-21-34(36)39/h9-12,15-22,25-26,39-40H,3-8,13-14,23-24H2,1-2H3
InChIKeyQVTVYPGCNLAUEG-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

6-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 100970086
1-(2-pentoxynaphthalen-1-yl)naphthalen-2-ol
CID 58560218
3-(4,5-difluoro-2-hexoxyphenyl)-1-[3-(4,5-difluoro-2-hexoxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
CID 10887045
1-[2-[4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]naphthalen-2-ol
CID 12008941
6-pentoxynaphthalen-1-ol
CID 22144289
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
[4-[11-[1-(2-octadecoxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]-[1-[2-[[4-[11-[1-(2-octadecoxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]diazenyl]naphthalen-1-yl]naphthalen-2-yl]diazene
CID 102112802
4-[4-[11-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]benzonitrile
CID 53496140
5-dodecoxy-2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol
CID 164768607
[4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol
CID 122402646
2-octadecoxytetracene-5,12-dione
CID 19812763
4-hexoxybenzene-1,2-diol
CID 23459322

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
The IUPAC name of 3-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol (CID 100970087) is 3-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol.
What is the SMILES notation for 3-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
The canonical SMILES for 3-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol is CCCCCCOc1ccc(OCCCCCC)c(-c2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)c1.
What is the InChIKey of 3-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
The InChIKey is QVTVYPGCNLAUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O4/c1-3-5-7-13-23-41-29-20-22-35(42-24-14-8-6-4-2)32(26-29)33-25-28-16-10-12-18-31(28)37(38(33)40)36-30-17-11-9-15-27(30)19-21-34(36)39/h9-12,15-22,25-26,39-40H,3-8,13-14,23-24H2,1-2H3.
What are the key properties of 3-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
3-(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 3-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol is sourced from PubChem (CID 100970087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).