4-[(4E)-5-oxo-4-[[4-[2-[4-[(E)-[5-oxo-3-propyl-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-3-propylpyrazol-1-yl]benzenesulfonic acid

C40H38N4O10S2 — CID 59894717

IUPAC4-[(4E)-5-oxo-4-[[4-[2-[4-[(E)-[5-oxo-3-propyl-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-3-propylpyrazol-1-yl]benzenesulfonic acid
SMILESCCCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C/c1ccc(OCCOc2ccc(/C=C3/C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3CCC)cc2)cc1
InChIInChI=1S/C40H38N4O10S2/c1-3-5-37-35(39(45)43(41-37)29-11-19-33(20-12-29)55(47,48)49)25-27-7-15-31(16-8-27)53-23-24-54-32-17-9-28(10-18-32)26-36-38(6-4-2)42-44(40(36)46)30-13-21-34(22-14-30)56(50,51)52/h7-22,25-26H,3-6,23-24H2,1-2H3,(H,47,48,49)(H,50,51,52)/b35-25+,36-26+
InChIKeyHFHOULZKJFDOKV-DKKRNIPZSA-N
MW798.90 g/mol
LogP6.81
Rot. Bonds15

About 4-[(4E)-5-oxo-4-[[4-[2-[4-[(E)-[5-oxo-3-propyl-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-3-propylpyrazol-1-yl]benzenesulfonic acid

4-[(4E)-5-oxo-4-[[4-[2-[4-[(E)-[5-oxo-3-propyl-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-3-propylpyrazol-1-yl]benzenesulfonic acid (PubChem CID 59894717) has the molecular formula C40H38N4O10S2 and a molecular weight of 798.90 g/mol. Its IUPAC name is 4-[(4E)-5-oxo-4-[[4-[2-[4-[(E)-[5-oxo-3-propyl-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-3-propylpyrazol-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(4E)-5-oxo-4-[[4-[2-[4-[(E)-[5-oxo-3-propyl-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-3-propylpyrazol-1-yl]benzenesulfonic acid
PubChem CID59894717
Molecular FormulaC40H38N4O10S2
Molecular Weight798.90 g/mol
Exact Mass798.20
IUPAC Name4-[(4E)-5-oxo-4-[[4-[2-[4-[(E)-[5-oxo-3-propyl-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-3-propylpyrazol-1-yl]benzenesulfonic acid
SMILESCCCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C/c1ccc(OCCOc2ccc(/C=C3/C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3CCC)cc2)cc1
InChIInChI=1S/C40H38N4O10S2/c1-3-5-37-35(39(45)43(41-37)29-11-19-33(20-12-29)55(47,48)49)25-27-7-15-31(16-8-27)53-23-24-54-32-17-9-28(10-18-32)26-36-38(6-4-2)42-44(40(36)46)30-13-21-34(22-14-30)56(50,51)52/h7-22,25-26H,3-6,23-24H2,1-2H3,(H,47,48,49)(H,50,51,52)/b35-25+,36-26+
InChIKeyHFHOULZKJFDOKV-DKKRNIPZSA-N
XLogP6.81
TPSA192.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.90
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-oxo-4-[[4-[2-[4-[[5-oxo-3-propyl-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-3-propylpyrazol-1-yl]benzenesulfonic acid
CID 72590189
4-[(4E)-3-tert-butyl-4-[[4-[2-[4-[(E)-[3-tert-butyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;bis(3-ethylpentane)
CID 157102151
4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one
CID 2799673
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-5-propylpyrazol-3-one
CID 2874094
4-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 6438091
(4E)-5-methyl-2-phenyl-4-[(4-propoxyphenyl)methylidene]pyrazol-3-one
CID 19576301
azane;4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 173220120
4-[(4Z)-3-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide
CID 50887633
5-heptadecyl-4-[(4-hydroxyphenyl)methylidene]-2-phenylpyrazol-3-one
CID 154229841
potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate
CID 59954006
[4-[(4E)-4-[[4-[3-[2,6-dimethoxy-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]propoxy]-3,5-dimethoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl] sulfite
CID 59894735
4-[(4Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;ethane
CID 143348921

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-5-oxo-4-[[4-[2-[4-[(E)-[5-oxo-3-propyl-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-3-propylpyrazol-1-yl]benzenesulfonic acid?
The IUPAC name of 4-[(4E)-5-oxo-4-[[4-[2-[4-[(E)-[5-oxo-3-propyl-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-3-propylpyrazol-1-yl]benzenesulfonic acid (CID 59894717) is 4-[(4E)-5-oxo-4-[[4-[2-[4-[(E)-[5-oxo-3-propyl-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-3-propylpyrazol-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[(4E)-5-oxo-4-[[4-[2-[4-[(E)-[5-oxo-3-propyl-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-3-propylpyrazol-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-[(4E)-5-oxo-4-[[4-[2-[4-[(E)-[5-oxo-3-propyl-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-3-propylpyrazol-1-yl]benzenesulfonic acid is CCCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C/c1ccc(OCCOc2ccc(/C=C3/C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3CCC)cc2)cc1.
What is the InChIKey of 4-[(4E)-5-oxo-4-[[4-[2-[4-[(E)-[5-oxo-3-propyl-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-3-propylpyrazol-1-yl]benzenesulfonic acid?
The InChIKey is HFHOULZKJFDOKV-DKKRNIPZSA-N. The full InChI is InChI=1S/C40H38N4O10S2/c1-3-5-37-35(39(45)43(41-37)29-11-19-33(20-12-29)55(47,48)49)25-27-7-15-31(16-8-27)53-23-24-54-32-17-9-28(10-18-32)26-36-38(6-4-2)42-44(40(36)46)30-13-21-34(22-14-30)56(50,51)52/h7-22,25-26H,3-6,23-24H2,1-2H3,(H,47,48,49)(H,50,51,52)/b35-25+,36-26+.
What are the key properties of 4-[(4E)-5-oxo-4-[[4-[2-[4-[(E)-[5-oxo-3-propyl-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-3-propylpyrazol-1-yl]benzenesulfonic acid?
4-[(4E)-5-oxo-4-[[4-[2-[4-[(E)-[5-oxo-3-propyl-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-3-propylpyrazol-1-yl]benzenesulfonic acid has a molecular weight of 798.90 g/mol, XLogP of 6.81, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-5-oxo-4-[[4-[2-[4-[(E)-[5-oxo-3-propyl-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-3-propylpyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 59894717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).