ethyl 2-[2-[(2R,5S)-2,5-dimethyl-4-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]ethoxy]acetate

C44H50N2O8S — CID 170775309

IUPACethyl 2-[2-[(2R,5S)-2,5-dimethyl-4-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]ethoxy]acetate
SMILESCCOC(=O)COCCN1C[C@H](C)N(CCOc2ccc(Oc3c(-c4ccc(S(C)(=O)=O)cc4)ccc4cc(OCc5ccccc5)ccc34)cc2)C[C@H]1C
InChIInChI=1S/C44H50N2O8S/c1-5-51-43(47)31-50-25-23-45-28-33(3)46(29-32(45)2)24-26-52-37-14-16-38(17-15-37)54-44-41(35-11-19-40(20-12-35)55(4,48)49)21-13-36-27-39(18-22-42(36)44)53-30-34-9-7-6-8-10-34/h6-22,27,32-33H,5,23-26,28-31H2,1-4H3/t32-,33+/m1/s1
InChIKeyHMVLLKYLMYFCNR-SAIUNTKASA-N
MW766.96 g/mol
LogP7.63
Rot. Bonds17

About ethyl 2-[2-[(2R,5S)-2,5-dimethyl-4-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]ethoxy]acetate

ethyl 2-[2-[(2R,5S)-2,5-dimethyl-4-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]ethoxy]acetate (PubChem CID 170775309) has the molecular formula C44H50N2O8S and a molecular weight of 766.96 g/mol. Its IUPAC name is ethyl 2-[2-[(2R,5S)-2,5-dimethyl-4-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]ethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2R,5S)-2,5-dimethyl-4-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]ethoxy]acetate
PubChem CID170775309
Molecular FormulaC44H50N2O8S
Molecular Weight766.96 g/mol
Exact Mass766.33
IUPAC Nameethyl 2-[2-[(2R,5S)-2,5-dimethyl-4-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]ethoxy]acetate
SMILESCCOC(=O)COCCN1C[C@H](C)N(CCOc2ccc(Oc3c(-c4ccc(S(C)(=O)=O)cc4)ccc4cc(OCc5ccccc5)ccc34)cc2)C[C@H]1C
InChIInChI=1S/C44H50N2O8S/c1-5-51-43(47)31-50-25-23-45-28-33(3)46(29-32(45)2)24-26-52-37-14-16-38(17-15-37)54-44-41(35-11-19-40(20-12-35)55(4,48)49)21-13-36-27-39(18-22-42(36)44)53-30-34-9-7-6-8-10-34/h6-22,27,32-33H,5,23-26,28-31H2,1-4H3/t32-,33+/m1/s1
InChIKeyHMVLLKYLMYFCNR-SAIUNTKASA-N
XLogP7.63
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.96
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[(2R,5S)-2,5-dimethyl-4-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]ethoxy]acetate with MolForge

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Related Compounds

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
4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenol
CID 170775302
N-methyl-2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethanamine
CID 170775294
2-[2-[ethyl-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid
CID 174218055
tert-butyl 2-[5-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate
CID 170775307
5-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalen-2-ol
CID 122631776
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[(2S,5R)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetamide
CID 170775304
2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione
CID 171446670
butanedioic acid;6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol
CID 68516743
[6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl] N-methylcarbamate
CID 59751421
1-[2-[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine;hydrochloride
CID 68514257
tert-butyl 2-[5-[4-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate
CID 170775286

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2R,5S)-2,5-dimethyl-4-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]ethoxy]acetate?
The IUPAC name of ethyl 2-[2-[(2R,5S)-2,5-dimethyl-4-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]ethoxy]acetate (CID 170775309) is ethyl 2-[2-[(2R,5S)-2,5-dimethyl-4-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]ethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[(2R,5S)-2,5-dimethyl-4-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]ethoxy]acetate?
The canonical SMILES for ethyl 2-[2-[(2R,5S)-2,5-dimethyl-4-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]ethoxy]acetate is CCOC(=O)COCCN1C[C@H](C)N(CCOc2ccc(Oc3c(-c4ccc(S(C)(=O)=O)cc4)ccc4cc(OCc5ccccc5)ccc34)cc2)C[C@H]1C.
What is the InChIKey of ethyl 2-[2-[(2R,5S)-2,5-dimethyl-4-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]ethoxy]acetate?
The InChIKey is HMVLLKYLMYFCNR-SAIUNTKASA-N. The full InChI is InChI=1S/C44H50N2O8S/c1-5-51-43(47)31-50-25-23-45-28-33(3)46(29-32(45)2)24-26-52-37-14-16-38(17-15-37)54-44-41(35-11-19-40(20-12-35)55(4,48)49)21-13-36-27-39(18-22-42(36)44)53-30-34-9-7-6-8-10-34/h6-22,27,32-33H,5,23-26,28-31H2,1-4H3/t32-,33+/m1/s1.
What are the key properties of ethyl 2-[2-[(2R,5S)-2,5-dimethyl-4-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]ethoxy]acetate?
ethyl 2-[2-[(2R,5S)-2,5-dimethyl-4-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]ethoxy]acetate has a molecular weight of 766.96 g/mol, XLogP of 7.63, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2R,5S)-2,5-dimethyl-4-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]ethoxy]acetate is sourced from PubChem (CID 170775309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).