4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinoamino)benzene

C44H45F3N6O10S2 — CID 137194189

IUPAC4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinoamino)benzene
SMILESCCC(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)c(C(F)(F)F)c5)cc4NS(=O)O)c(S(N)(=O)=O)c3)cc2C)cc1
InChIInChI=1S/C44H45F3N6O10S2/c1-4-27(2)42(55)62-22-8-6-5-7-21-61-34-15-9-29(10-16-34)43(56)63-40-20-14-30(23-28(40)3)49-52-33-12-18-36(41(26-33)65(48,59)60)35-17-11-32(25-38(35)53-64(57)58)51-50-31-13-19-39(54)37(24-31)44(45,46)47/h9-20,23-27,53-54H,4-8,21-22H2,1-3H3,(H,57,58)(H2,48,59,60)/b51-50+,52-49+
InChIKeyDACHDALQTCWHKE-OCJVDQGBSA-N
MW939.00 g/mol
LogP11.16
Rot. Bonds20

About 4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinoamino)benzene

4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinoamino)benzene (PubChem CID 137194189) has the molecular formula C44H45F3N6O10S2 and a molecular weight of 939.00 g/mol. Its IUPAC name is 4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinoamino)benzene.

Molecular Properties

Compound Name4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinoamino)benzene
PubChem CID137194189
Molecular FormulaC44H45F3N6O10S2
Molecular Weight939.00 g/mol
Exact Mass938.26
IUPAC Name4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinoamino)benzene
SMILESCCC(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)c(C(F)(F)F)c5)cc4NS(=O)O)c(S(N)(=O)=O)c3)cc2C)cc1
InChIInChI=1S/C44H45F3N6O10S2/c1-4-27(2)42(55)62-22-8-6-5-7-21-61-34-15-9-29(10-16-34)43(56)63-40-20-14-30(23-28(40)3)49-52-33-12-18-36(41(26-33)65(48,59)60)35-17-11-32(25-38(35)53-64(57)58)51-50-31-13-19-39(54)37(24-31)44(45,46)47/h9-20,23-27,53-54H,4-8,21-22H2,1-3H3,(H,57,58)(H2,48,59,60)/b51-50+,52-49+
InChIKeyDACHDALQTCWHKE-OCJVDQGBSA-N
XLogP11.16
TPSA240.99 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.00
LogP ≤ 511.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinoamino)benzene with MolForge

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Related Compounds

4-[[4-(4-hydroxybenzoyl)oxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinatoamino)benzene
CID 130233028
1-[4-[[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]-2-(sulfinatoamino)benzene
CID 130232349
[3-methyl-4-[4-[4-(2-methylbutanoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-methylpropanoyloxy)butoxy]benzoate
CID 129085877
[4-[2-methyl-4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenoxy]carbonylphenyl] 4-[10-(2-methylbutanoyloxy)decoxy]benzoate
CID 153445037
sodium 2-methyl-5-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonate
CID 59414676
[2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate
CID 102265288
(2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate
CID 102265286
[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 168747448
bis([4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate);methyl 4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate;[4-[2-methyl-4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenoxy]carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;[2-methyl-4-[(4-propylphenyl)diazenyl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 158323684
[2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate
CID 101055798
[3-methyl-4-[4-(2-methylbutanoyloxymethoxy)benzoyl]oxyphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate
CID 174110547
6-[4-[4-(methylideneamino)benzoyl]phenoxy]hexyl 2-methylbutanoate
CID 59887041

Frequently Asked Questions

What is the IUPAC name of 4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinoamino)benzene?
The IUPAC name of 4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinoamino)benzene (CID 137194189) is 4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinoamino)benzene.
What is the SMILES notation for 4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinoamino)benzene?
The canonical SMILES for 4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinoamino)benzene is CCC(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)c(C(F)(F)F)c5)cc4NS(=O)O)c(S(N)(=O)=O)c3)cc2C)cc1.
What is the InChIKey of 4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinoamino)benzene?
The InChIKey is DACHDALQTCWHKE-OCJVDQGBSA-N. The full InChI is InChI=1S/C44H45F3N6O10S2/c1-4-27(2)42(55)62-22-8-6-5-7-21-61-34-15-9-29(10-16-34)43(56)63-40-20-14-30(23-28(40)3)49-52-33-12-18-36(41(26-33)65(48,59)60)35-17-11-32(25-38(35)53-64(57)58)51-50-31-13-19-39(54)37(24-31)44(45,46)47/h9-20,23-27,53-54H,4-8,21-22H2,1-3H3,(H,57,58)(H2,48,59,60)/b51-50+,52-49+.
What are the key properties of 4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinoamino)benzene?
4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinoamino)benzene has a molecular weight of 939.00 g/mol, XLogP of 11.16, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-hydroxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinoamino)benzene is sourced from PubChem (CID 137194189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).