4-[2-[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

C45H50N4O9S — CID 171474924

IUPAC4-[2-[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
SMILESCCN(CCOCCOCCC1CNCCN1c1cccc2c1C(=O)NC2=O)CCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)ccc3cc(O)ccc23)cc1
InChIInChI=1S/C45H50N4O9S/c1-3-48(22-25-56-28-27-55-24-19-33-30-46-20-21-49(33)41-6-4-5-40-42(41)45(52)47-44(40)51)23-26-57-35-11-13-36(14-12-35)58-43-38(17-9-32-29-34(50)10-18-39(32)43)31-7-15-37(16-8-31)59(2,53)54/h4-18,29,33,46,50H,3,19-28,30H2,1-2H3,(H,47,51,52)
InChIKeyFFMMZTBFCDBYKQ-UHFFFAOYSA-N
MW822.98 g/mol
LogP5.89
Rot. Bonds19

About 4-[2-[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

4-[2-[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 (PubChem CID 171474924) has the molecular formula C45H50N4O9S and a molecular weight of 822.98 g/mol. Its IUPAC name is 4-[2-[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.

Molecular Properties

Compound Name4-[2-[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
PubChem CID171474924
Molecular FormulaC45H50N4O9S
Molecular Weight822.98 g/mol
Exact Mass822.33
IUPAC Name4-[2-[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
SMILESCCN(CCOCCOCCC1CNCCN1c1cccc2c1C(=O)NC2=O)CCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)ccc3cc(O)ccc23)cc1
InChIInChI=1S/C45H50N4O9S/c1-3-48(22-25-56-28-27-55-24-19-33-30-46-20-21-49(33)41-6-4-5-40-42(41)45(52)47-44(40)51)23-26-57-35-11-13-36(14-12-35)58-43-38(17-9-32-29-34(50)10-18-39(32)43)31-7-15-37(16-8-31)59(2,53)54/h4-18,29,33,46,50H,3,19-28,30H2,1-2H3,(H,47,51,52)
InChIKeyFFMMZTBFCDBYKQ-UHFFFAOYSA-N
XLogP5.89
TPSA155.97 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.98
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[2-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[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?
The IUPAC name of 4-[2-[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 171474924) is 4-[2-[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.
What is the SMILES notation for 4-[2-[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?
The canonical SMILES for 4-[2-[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 is CCN(CCOCCOCCC1CNCCN1c1cccc2c1C(=O)NC2=O)CCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)ccc3cc(O)ccc23)cc1.
What is the InChIKey of 4-[2-[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?
The InChIKey is FFMMZTBFCDBYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N4O9S/c1-3-48(22-25-56-28-27-55-24-19-33-30-46-20-21-49(33)41-6-4-5-40-42(41)45(52)47-44(40)51)23-26-57-35-11-13-36(14-12-35)58-43-38(17-9-32-29-34(50)10-18-39(32)43)31-7-15-37(16-8-31)59(2,53)54/h4-18,29,33,46,50H,3,19-28,30H2,1-2H3,(H,47,51,52).
What are the key properties of 4-[2-[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?
4-[2-[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 has a molecular weight of 822.98 g/mol, XLogP of 5.89, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[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 is sourced from PubChem (CID 171474924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).