tert-butyl 2-[5-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate

C45H52N2O7S — CID 170775307

IUPACtert-butyl 2-[5-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate
SMILESCC(C)(C)OC(=O)COCCCCCN1CCN(c2ccc(Oc3c(-c4ccc(S(C)(=O)=O)cc4)ccc4cc(OCc5ccccc5)ccc34)cc2)CC1
InChIInChI=1S/C45H52N2O7S/c1-45(2,3)54-43(48)33-51-30-10-6-9-25-46-26-28-47(29-27-46)37-16-18-38(19-17-37)53-44-41(35-13-21-40(22-14-35)55(4,49)50)23-15-36-31-39(20-24-42(36)44)52-32-34-11-7-5-8-12-34/h5,7-8,11-24,31H,6,9-10,25-30,32-33H2,1-4H3
InChIKeyFXVAOOBQBLUDMO-UHFFFAOYSA-N
MW764.99 g/mol
LogP8.93
Rot. Bonds16

About tert-butyl 2-[5-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate

tert-butyl 2-[5-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate (PubChem CID 170775307) has the molecular formula C45H52N2O7S and a molecular weight of 764.99 g/mol. Its IUPAC name is tert-butyl 2-[5-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate
PubChem CID170775307
Molecular FormulaC45H52N2O7S
Molecular Weight764.99 g/mol
Exact Mass764.35
IUPAC Nametert-butyl 2-[5-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate
SMILESCC(C)(C)OC(=O)COCCCCCN1CCN(c2ccc(Oc3c(-c4ccc(S(C)(=O)=O)cc4)ccc4cc(OCc5ccccc5)ccc34)cc2)CC1
InChIInChI=1S/C45H52N2O7S/c1-45(2,3)54-43(48)33-51-30-10-6-9-25-46-26-28-47(29-27-46)37-16-18-38(19-17-37)53-44-41(35-13-21-40(22-14-35)55(4,49)50)23-15-36-31-39(20-24-42(36)44)52-32-34-11-7-5-8-12-34/h5,7-8,11-24,31H,6,9-10,25-30,32-33H2,1-4H3
InChIKeyFXVAOOBQBLUDMO-UHFFFAOYSA-N
XLogP8.93
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.99
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[5-[4-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate
CID 170775286
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
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
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
2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[2-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione
CID 171058166
3-[6-[4-[4-[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171058185
4-[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]-3H-isoindol-5-yl]piperazine-1-carboxylic acid
CID 166124422
butanedioic acid;6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol
CID 68516743
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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate?
The IUPAC name of tert-butyl 2-[5-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate (CID 170775307) is tert-butyl 2-[5-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate.
What is the SMILES notation for tert-butyl 2-[5-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate?
The canonical SMILES for tert-butyl 2-[5-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate is CC(C)(C)OC(=O)COCCCCCN1CCN(c2ccc(Oc3c(-c4ccc(S(C)(=O)=O)cc4)ccc4cc(OCc5ccccc5)ccc34)cc2)CC1.
What is the InChIKey of tert-butyl 2-[5-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate?
The InChIKey is FXVAOOBQBLUDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N2O7S/c1-45(2,3)54-43(48)33-51-30-10-6-9-25-46-26-28-47(29-27-46)37-16-18-38(19-17-37)53-44-41(35-13-21-40(22-14-35)55(4,49)50)23-15-36-31-39(20-24-42(36)44)52-32-34-11-7-5-8-12-34/h5,7-8,11-24,31H,6,9-10,25-30,32-33H2,1-4H3.
What are the key properties of tert-butyl 2-[5-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate?
tert-butyl 2-[5-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate has a molecular weight of 764.99 g/mol, XLogP of 8.93, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[4-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate is sourced from PubChem (CID 170775307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).