5-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol

C30H31NO5S — CID 122631776

IUPAC5-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol
SMILESCCC1CN(CCOc2ccc(Oc3c(-c4ccc(S(C)(=O)=O)cc4)ccc4cc(O)ccc34)cc2)C1
InChIInChI=1S/C30H31NO5S/c1-3-21-19-31(20-21)16-17-35-25-8-10-26(11-9-25)36-30-28(14-6-23-18-24(32)7-15-29(23)30)22-4-12-27(13-5-22)37(2,33)34/h4-15,18,21,32H,3,16-17,19-20H2,1-2H3
InChIKeyFWNJSGHEHGBNMB-UHFFFAOYSA-N
MW517.65 g/mol
LogP6.13
Rot. Bonds9

About 5-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol

5-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol (PubChem CID 122631776) has the molecular formula C30H31NO5S and a molecular weight of 517.65 g/mol. Its IUPAC name is 5-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol.

Molecular Properties

Compound Name5-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol
PubChem CID122631776
Molecular FormulaC30H31NO5S
Molecular Weight517.65 g/mol
Exact Mass517.19
IUPAC Name5-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol
SMILESCCC1CN(CCOc2ccc(Oc3c(-c4ccc(S(C)(=O)=O)cc4)ccc4cc(O)ccc34)cc2)C1
InChIInChI=1S/C30H31NO5S/c1-3-21-19-31(20-21)16-17-35-25-8-10-26(11-9-25)36-30-28(14-6-23-18-24(32)7-15-29(23)30)22-4-12-27(13-5-22)37(2,33)34/h4-15,18,21,32H,3,16-17,19-20H2,1-2H3
InChIKeyFWNJSGHEHGBNMB-UHFFFAOYSA-N
XLogP6.13
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenoxy]-6-(4-methylphenyl)naphthalen-2-ol
CID 146428238
butanedioic acid;6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol
CID 68516743
2-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetic acid;hydrochloride
CID 171446882
5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-[4-(trifluoromethylsulfonyl)phenyl]naphthalen-2-ol
CID 10053779
1-[2-[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine;hydrochloride
CID 68514257
6-(3-fluoro-4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol;hydrochloride
CID 68520285
[6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl] N-methylcarbamate
CID 59751421
5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]naphthalen-2-ol;hydrochloride
CID 68519458
5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-(4-sulfanylphenyl)naphthalen-2-ol
CID 70896739
5-[4-[2-(azepin-1-yl)ethylamino]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol;dihydrochloride
CID 68521290
6-phenyl-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol
CID 10296965
2-(3,5-dioxopiperazin-2-yl)-5-[4-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione
CID 171474930

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol?
The IUPAC name of 5-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol (CID 122631776) is 5-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol.
What is the SMILES notation for 5-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol?
The canonical SMILES for 5-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol is CCC1CN(CCOc2ccc(Oc3c(-c4ccc(S(C)(=O)=O)cc4)ccc4cc(O)ccc34)cc2)C1.
What is the InChIKey of 5-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol?
The InChIKey is FWNJSGHEHGBNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5S/c1-3-21-19-31(20-21)16-17-35-25-8-10-26(11-9-25)36-30-28(14-6-23-18-24(32)7-15-29(23)30)22-4-12-27(13-5-22)37(2,33)34/h4-15,18,21,32H,3,16-17,19-20H2,1-2H3.
What are the key properties of 5-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol?
5-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol has a molecular weight of 517.65 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol is sourced from PubChem (CID 122631776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).