1-(2-dibutylphosphanylnaphthalen-1-yl)-3-[2-(2-hydroxyphenyl)ethoxymethyl]naphthalen-2-ol

C37H41O3P — CID 101464400

IUPAC1-(2-dibutylphosphanylnaphthalen-1-yl)-3-[2-(2-hydroxyphenyl)ethoxymethyl]naphthalen-2-ol
SMILESCCCCP(CCCC)c1ccc2ccccc2c1-c1c(O)c(COCCc2ccccc2O)cc2ccccc12
InChIInChI=1S/C37H41O3P/c1-3-5-23-41(24-6-4-2)34-20-19-27-13-7-10-16-31(27)35(34)36-32-17-11-8-15-29(32)25-30(37(36)39)26-40-22-21-28-14-9-12-18-33(28)38/h7-20,25,38-39H,3-6,21-24,26H2,1-2H3
InChIKeyYLOBUZZBZVLMMA-UHFFFAOYSA-N
MW564.71 g/mol
LogP9.54
Rot. Bonds13

About 1-(2-dibutylphosphanylnaphthalen-1-yl)-3-[2-(2-hydroxyphenyl)ethoxymethyl]naphthalen-2-ol

1-(2-dibutylphosphanylnaphthalen-1-yl)-3-[2-(2-hydroxyphenyl)ethoxymethyl]naphthalen-2-ol (PubChem CID 101464400) has the molecular formula C37H41O3P and a molecular weight of 564.71 g/mol. Its IUPAC name is 1-(2-dibutylphosphanylnaphthalen-1-yl)-3-[2-(2-hydroxyphenyl)ethoxymethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-(2-dibutylphosphanylnaphthalen-1-yl)-3-[2-(2-hydroxyphenyl)ethoxymethyl]naphthalen-2-ol
PubChem CID101464400
Molecular FormulaC37H41O3P
Molecular Weight564.71 g/mol
Exact Mass564.28
IUPAC Name1-(2-dibutylphosphanylnaphthalen-1-yl)-3-[2-(2-hydroxyphenyl)ethoxymethyl]naphthalen-2-ol
SMILESCCCCP(CCCC)c1ccc2ccccc2c1-c1c(O)c(COCCc2ccccc2O)cc2ccccc12
InChIInChI=1S/C37H41O3P/c1-3-5-23-41(24-6-4-2)34-20-19-27-13-7-10-16-31(27)35(34)36-32-17-11-8-15-29(32)25-30(37(36)39)26-40-22-21-28-14-9-12-18-33(28)38/h7-20,25,38-39H,3-6,21-24,26H2,1-2H3
InChIKeyYLOBUZZBZVLMMA-UHFFFAOYSA-N
XLogP9.54
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methoxymethyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 10985666
1-(6-tert-butyl-2-hydroxynaphthalen-1-yl)-3-(2-ethoxyethoxymethyl)naphthalen-2-ol
CID 15214364
3-[3-[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 101021854
dibutyl-(1-dibutylphosphanylnaphthalen-2-yl)phosphane
CID 90109429
3-(4-butoxybutyl)naphthalene-1,2-diol
CID 139729725
1-(3,5-dibutyl-4-hydroxyphenyl)naphthalen-2-ol
CID 142599446
1-(hexoxymethyl)naphthalene
CID 18427527
3-pentylnaphthalene-1,2-diol
CID 14529620
3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 101274388
[4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol
CID 122402646
1-(butoxymethyl)naphthalene;2-(butoxymethyl)naphthalene
CID 91406926
2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-nonylphenol
CID 158816755

Frequently Asked Questions

What is the IUPAC name of 1-(2-dibutylphosphanylnaphthalen-1-yl)-3-[2-(2-hydroxyphenyl)ethoxymethyl]naphthalen-2-ol?
The IUPAC name of 1-(2-dibutylphosphanylnaphthalen-1-yl)-3-[2-(2-hydroxyphenyl)ethoxymethyl]naphthalen-2-ol (CID 101464400) is 1-(2-dibutylphosphanylnaphthalen-1-yl)-3-[2-(2-hydroxyphenyl)ethoxymethyl]naphthalen-2-ol.
What is the SMILES notation for 1-(2-dibutylphosphanylnaphthalen-1-yl)-3-[2-(2-hydroxyphenyl)ethoxymethyl]naphthalen-2-ol?
The canonical SMILES for 1-(2-dibutylphosphanylnaphthalen-1-yl)-3-[2-(2-hydroxyphenyl)ethoxymethyl]naphthalen-2-ol is CCCCP(CCCC)c1ccc2ccccc2c1-c1c(O)c(COCCc2ccccc2O)cc2ccccc12.
What is the InChIKey of 1-(2-dibutylphosphanylnaphthalen-1-yl)-3-[2-(2-hydroxyphenyl)ethoxymethyl]naphthalen-2-ol?
The InChIKey is YLOBUZZBZVLMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41O3P/c1-3-5-23-41(24-6-4-2)34-20-19-27-13-7-10-16-31(27)35(34)36-32-17-11-8-15-29(32)25-30(37(36)39)26-40-22-21-28-14-9-12-18-33(28)38/h7-20,25,38-39H,3-6,21-24,26H2,1-2H3.
What are the key properties of 1-(2-dibutylphosphanylnaphthalen-1-yl)-3-[2-(2-hydroxyphenyl)ethoxymethyl]naphthalen-2-ol?
1-(2-dibutylphosphanylnaphthalen-1-yl)-3-[2-(2-hydroxyphenyl)ethoxymethyl]naphthalen-2-ol has a molecular weight of 564.71 g/mol, XLogP of 9.54, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-dibutylphosphanylnaphthalen-1-yl)-3-[2-(2-hydroxyphenyl)ethoxymethyl]naphthalen-2-ol is sourced from PubChem (CID 101464400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).