[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

C41H39N4O14S2- — CID 59894735

IUPAC[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
SMILESCOc1cc(/C=C2/C(=O)N(c3ccc(OS(=O)[O-])cc3)N=C2C)cc(OC)c1OCCCOc1c(OC)cc(/C=C2/C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C)cc1OC
InChIInChI=1S/C41H40N4O14S2/c1-24-32(40(46)44(42-24)28-8-12-30(13-9-28)59-60(48)49)18-26-20-34(53-3)38(35(21-26)54-4)57-16-7-17-58-39-36(55-5)22-27(23-37(39)56-6)19-33-25(2)43-45(41(33)47)29-10-14-31(15-11-29)61(50,51)52/h8-15,18-23H,7,16-17H2,1-6H3,(H,48,49)(H,50,51,52)/p-1/b32-18+,33-19+
InChIKeyGSRHWWQRECVWMV-XYHIKERESA-M
MW875.91 g/mol
LogP5.60
Rot. Bonds17

About [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

[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 (PubChem CID 59894735) has the molecular formula C41H39N4O14S2- and a molecular weight of 875.91 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59894735
Molecular FormulaC41H39N4O14S2-
Molecular Weight875.91 g/mol
Exact Mass875.19
IUPAC Name[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
SMILESCOc1cc(/C=C2/C(=O)N(c3ccc(OS(=O)[O-])cc3)N=C2C)cc(OC)c1OCCCOc1c(OC)cc(/C=C2/C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C)cc1OC
InChIInChI=1S/C41H40N4O14S2/c1-24-32(40(46)44(42-24)28-8-12-30(13-9-28)59-60(48)49)18-26-20-34(53-3)38(35(21-26)54-4)57-16-7-17-58-39-36(55-5)22-27(23-37(39)56-6)19-33-25(2)43-45(41(33)47)29-10-14-31(15-11-29)61(50,51)52/h8-15,18-23H,7,16-17H2,1-6H3,(H,48,49)(H,50,51,52)/p-1/b32-18+,33-19+
InChIKeyGSRHWWQRECVWMV-XYHIKERESA-M
XLogP5.60
TPSA224.45 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.91
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

4-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonic acid
CID 2921494
4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 135481584
4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4686181
4-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 5346783
4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 135440744
4-[(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 135500273
4-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 2927601
2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
CID 1021417
4-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 6438091
4-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 1364534
2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 1104307
azane;4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 173220120

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(/C=C2/C(=O)N(c3ccc(OS(=O)[O-])cc3)N=C2C)cc(OC)c1OCCCOc1c(OC)cc(/C=C2/C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C)cc1OC.
What is the InChIKey of [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?
The InChIKey is GSRHWWQRECVWMV-XYHIKERESA-M. The full InChI is InChI=1S/C41H40N4O14S2/c1-24-32(40(46)44(42-24)28-8-12-30(13-9-28)59-60(48)49)18-26-20-34(53-3)38(35(21-26)54-4)57-16-7-17-58-39-36(55-5)22-27(23-37(39)56-6)19-33-25(2)43-45(41(33)47)29-10-14-31(15-11-29)61(50,51)52/h8-15,18-23H,7,16-17H2,1-6H3,(H,48,49)(H,50,51,52)/p-1/b32-18+,33-19+.
What are the key properties of [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?
[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 has a molecular weight of 875.91 g/mol, XLogP of 5.60, 17 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 59894735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).