5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-(4-sulfanylphenyl)naphthalen-2-ol

C29H29NO3S — CID 70896739

IUPAC5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-(4-sulfanylphenyl)naphthalen-2-ol
SMILESOc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(S)cc3)ccc2c1
InChIInChI=1S/C29H29NO3S/c31-23-7-15-28-22(20-23)6-14-27(21-4-12-26(34)13-5-21)29(28)33-25-10-8-24(9-11-25)32-19-18-30-16-2-1-3-17-30/h4-15,20,31,34H,1-3,16-19H2
InChIKeyYHSXPHNFKYOCKR-UHFFFAOYSA-N
MW471.62 g/mol
LogP7.16
Rot. Bonds7

About 5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-(4-sulfanylphenyl)naphthalen-2-ol

5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-(4-sulfanylphenyl)naphthalen-2-ol (PubChem CID 70896739) has the molecular formula C29H29NO3S and a molecular weight of 471.62 g/mol. Its IUPAC name is 5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-(4-sulfanylphenyl)naphthalen-2-ol.

Molecular Properties

Compound Name5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-(4-sulfanylphenyl)naphthalen-2-ol
PubChem CID70896739
Molecular FormulaC29H29NO3S
Molecular Weight471.62 g/mol
Exact Mass471.19
IUPAC Name5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-(4-sulfanylphenyl)naphthalen-2-ol
SMILESOc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(S)cc3)ccc2c1
InChIInChI=1S/C29H29NO3S/c31-23-7-15-28-22(20-23)6-14-27(21-4-12-26(34)13-5-21)29(28)33-25-10-8-24(9-11-25)32-19-18-30-16-2-1-3-17-30/h4-15,20,31,34H,1-3,16-19H2
InChIKeyYHSXPHNFKYOCKR-UHFFFAOYSA-N
XLogP7.16
TPSA41.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-phenyl-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol
CID 10296965
5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-thiophen-3-ylnaphthalen-2-ol
CID 58338597
5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-[4-(trifluoromethylsulfonyl)phenyl]naphthalen-2-ol
CID 10053779
6-(5-methylthiophen-3-yl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol
CID 58338573
5-[6-hydroxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]-2,3-dihydroisoindol-1-one
CID 11504179
butanedioic acid;6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol
CID 68516743
5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]naphthalen-2-ol;hydrochloride
CID 68519458
6-(2-fluorophenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol;hydrochloride
CID 67005014
2-hydroxy-5-[6-hydroxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]-N,N-dimethylbenzamide
CID 58878023
6-[6-hydroxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]-3H-2-benzofuran-1-one;hydrochloride
CID 69436628
6-(3-fluoro-4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol;hydrochloride
CID 68520285
2-[6-hydroxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]thiophene-3-carbonitrile
CID 58338536

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-(4-sulfanylphenyl)naphthalen-2-ol?
The IUPAC name of 5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-(4-sulfanylphenyl)naphthalen-2-ol (CID 70896739) is 5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-(4-sulfanylphenyl)naphthalen-2-ol.
What is the SMILES notation for 5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-(4-sulfanylphenyl)naphthalen-2-ol?
The canonical SMILES for 5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-(4-sulfanylphenyl)naphthalen-2-ol is Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(S)cc3)ccc2c1.
What is the InChIKey of 5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-(4-sulfanylphenyl)naphthalen-2-ol?
The InChIKey is YHSXPHNFKYOCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3S/c31-23-7-15-28-22(20-23)6-14-27(21-4-12-26(34)13-5-21)29(28)33-25-10-8-24(9-11-25)32-19-18-30-16-2-1-3-17-30/h4-15,20,31,34H,1-3,16-19H2.
What are the key properties of 5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-(4-sulfanylphenyl)naphthalen-2-ol?
5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-(4-sulfanylphenyl)naphthalen-2-ol has a molecular weight of 471.62 g/mol, XLogP of 7.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-(4-sulfanylphenyl)naphthalen-2-ol is sourced from PubChem (CID 70896739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).