1-[2-[4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]naphthalen-2-ol

C44H34O4 — CID 12008941

IUPAC1-[2-[4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1-c1c(OCCCCOc2ccc3ccccc3c2-c2c(O)ccc3ccccc23)ccc2ccccc12
InChIInChI=1S/C44H34O4/c45-37-23-19-29-11-1-5-15-33(29)41(37)43-35-17-7-3-13-31(35)21-25-39(43)47-27-9-10-28-48-40-26-22-32-14-4-8-18-36(32)44(40)42-34-16-6-2-12-30(34)20-24-38(42)46/h1-8,11-26,45-46H,9-10,27-28H2
InChIKeyPRIVKGCLQGFTFG-UHFFFAOYSA-N
MW626.75 g/mol
LogP11.28
Rot. Bonds9

About 1-[2-[4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]naphthalen-2-ol

1-[2-[4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]naphthalen-2-ol (PubChem CID 12008941) has the molecular formula C44H34O4 and a molecular weight of 626.75 g/mol. Its IUPAC name is 1-[2-[4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[2-[4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]naphthalen-2-ol
PubChem CID12008941
Molecular FormulaC44H34O4
Molecular Weight626.75 g/mol
Exact Mass626.25
IUPAC Name1-[2-[4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1-c1c(OCCCCOc2ccc3ccccc3c2-c2c(O)ccc3ccccc23)ccc2ccccc12
InChIInChI=1S/C44H34O4/c45-37-23-19-29-11-1-5-15-33(29)41(37)43-35-17-7-3-13-31(35)21-25-39(43)47-27-9-10-28-48-40-26-22-32-14-4-8-18-36(32)44(40)42-34-16-6-2-12-30(34)20-24-38(42)46/h1-8,11-26,45-46H,9-10,27-28H2
InChIKeyPRIVKGCLQGFTFG-UHFFFAOYSA-N
XLogP11.28
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 511.28
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]naphthalen-2-ol?
The IUPAC name of 1-[2-[4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]naphthalen-2-ol (CID 12008941) is 1-[2-[4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]naphthalen-2-ol.
What is the SMILES notation for 1-[2-[4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]naphthalen-2-ol?
The canonical SMILES for 1-[2-[4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]naphthalen-2-ol is Oc1ccc2ccccc2c1-c1c(OCCCCOc2ccc3ccccc3c2-c2c(O)ccc3ccccc23)ccc2ccccc12.
What is the InChIKey of 1-[2-[4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]naphthalen-2-ol?
The InChIKey is PRIVKGCLQGFTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34O4/c45-37-23-19-29-11-1-5-15-33(29)41(37)43-35-17-7-3-13-31(35)21-25-39(43)47-27-9-10-28-48-40-26-22-32-14-4-8-18-36(32)44(40)42-34-16-6-2-12-30(34)20-24-38(42)46/h1-8,11-26,45-46H,9-10,27-28H2.
What are the key properties of 1-[2-[4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]naphthalen-2-ol?
1-[2-[4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]naphthalen-2-ol has a molecular weight of 626.75 g/mol, XLogP of 11.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]naphthalen-2-ol is sourced from PubChem (CID 12008941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).