4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoic acid;2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate

C102H83N3O18S4 — CID 161190392

IUPAC4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoic acid;2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate
SMILESCC(CCC(=O)O)(c1ccc(Oc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1)c1ccc(Oc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1.[C-]#[N+]C(C=C1C=CN(CCOC(=O)CCC(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)c2ccc(Oc3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)C=C1)=c1ccc(=C(C#N)C(=O)OC)cc1
InChIInChI=1S/C61H49N3O10S2.C41H34O8S2/c1-61(47-18-22-49(23-19-47)73-51-26-30-55(31-27-51)75(67,68)53-10-6-4-7-11-53,48-20-24-50(25-21-48)74-52-28-32-56(33-29-52)76(69,70)54-12-8-5-9-13-54)37-34-59(65)72-41-40-64-38-35-44(36-39-64)42-58(63-2)46-16-14-45(15-17-46)57(43-62)60(66)71-3;1-41(29-28-40(42)43,30-12-16-32(17-13-30)48-34-20-24-38(25-21-34)50(44,45)36-8-4-2-5-9-36)31-14-18-33(19-15-31)49-35-22-26-39(27-23-35)51(46,47)37-10-6-3-7-11-37/h4-33,35-36,38-39,42H,34,37,40-41H2,1,3H3;2-27H,28-29H2,1H3,(H,42,43)/b57-45-,58-46-;
InChIKeyUTQHERUJKWULEH-VDJLJHFYSA-N
MW1767.06 g/mol
LogP19.52
Rot. Bonds31

About 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoic acid;2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate

4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoic acid;2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate (PubChem CID 161190392) has the molecular formula C102H83N3O18S4 and a molecular weight of 1767.06 g/mol. Its IUPAC name is 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoic acid;2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate.

Molecular Properties

Compound Name4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoic acid;2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate
PubChem CID161190392
Molecular FormulaC102H83N3O18S4
Molecular Weight1767.06 g/mol
Exact Mass1765.46
IUPAC Name4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoic acid;2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate
SMILESCC(CCC(=O)O)(c1ccc(Oc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1)c1ccc(Oc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1.[C-]#[N+]C(C=C1C=CN(CCOC(=O)CCC(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)c2ccc(Oc3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)C=C1)=c1ccc(=C(C#N)C(=O)OC)cc1
InChIInChI=1S/C61H49N3O10S2.C41H34O8S2/c1-61(47-18-22-49(23-19-47)73-51-26-30-55(31-27-51)75(67,68)53-10-6-4-7-11-53,48-20-24-50(25-21-48)74-52-28-32-56(33-29-52)76(69,70)54-12-8-5-9-13-54)37-34-59(65)72-41-40-64-38-35-44(36-39-64)42-58(63-2)46-16-14-45(15-17-46)57(43-62)60(66)71-3;1-41(29-28-40(42)43,30-12-16-32(17-13-30)48-34-20-24-38(25-21-34)50(44,45)36-8-4-2-5-9-36)31-14-18-33(19-15-31)49-35-22-26-39(27-23-35)51(46,47)37-10-6-3-7-11-37/h4-33,35-36,38-39,42H,34,37,40-41H2,1,3H3;2-27H,28-29H2,1H3,(H,42,43)/b57-45-,58-46-;
InChIKeyUTQHERUJKWULEH-VDJLJHFYSA-N
XLogP19.52
TPSA294.77 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001767.06
LogP ≤ 519.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoic acid;2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate with MolForge

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Related Compounds

5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-[2-(dimethylamino)ethoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate
CID 58453451
2-[4-[2-[4-(1-Cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate
CID 58703861
2-[4-[2-[4-(1-Cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate
CID 58703869
5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-[2-(dimethylamino)ethoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-hydroxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,4,4-tetramethylpentanedioate
CID 157206237
5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-[2-(dimethylamino)ethoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-hydroxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-methoxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 162128483

Frequently Asked Questions

What is the IUPAC name of 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoic acid;2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate?
The IUPAC name of 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoic acid;2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate (CID 161190392) is 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoic acid;2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate.
What is the SMILES notation for 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoic acid;2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate?
The canonical SMILES for 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoic acid;2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate is CC(CCC(=O)O)(c1ccc(Oc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1)c1ccc(Oc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1.[C-]#[N+]C(C=C1C=CN(CCOC(=O)CCC(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)c2ccc(Oc3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)C=C1)=c1ccc(=C(C#N)C(=O)OC)cc1.
What is the InChIKey of 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoic acid;2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate?
The InChIKey is UTQHERUJKWULEH-VDJLJHFYSA-N. The full InChI is InChI=1S/C61H49N3O10S2.C41H34O8S2/c1-61(47-18-22-49(23-19-47)73-51-26-30-55(31-27-51)75(67,68)53-10-6-4-7-11-53,48-20-24-50(25-21-48)74-52-28-32-56(33-29-52)76(69,70)54-12-8-5-9-13-54)37-34-59(65)72-41-40-64-38-35-44(36-39-64)42-58(63-2)46-16-14-45(15-17-46)57(43-62)60(66)71-3;1-41(29-28-40(42)43,30-12-16-32(17-13-30)48-34-20-24-38(25-21-34)50(44,45)36-8-4-2-5-9-36)31-14-18-33(19-15-31)49-35-22-26-39(27-23-35)51(46,47)37-10-6-3-7-11-37/h4-33,35-36,38-39,42H,34,37,40-41H2,1,3H3;2-27H,28-29H2,1H3,(H,42,43)/b57-45-,58-46-;.
What are the key properties of 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoic acid;2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate?
4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoic acid;2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate has a molecular weight of 1767.06 g/mol, XLogP of 19.52, 31 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoic acid;2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate is sourced from PubChem (CID 161190392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).