2-(3-methylphenoxy)-5-[2-[4-[3-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenoxy]phenyl]propan-2-yl]benzenesulfonic acid

C43H32N2O9S — CID 118441012

IUPAC2-(3-methylphenoxy)-5-[2-[4-[3-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenoxy]phenyl]propan-2-yl]benzenesulfonic acid
SMILESCc1cccc(Oc2ccc(C(C)(C)c3ccc(Oc4cccc(N5C(=O)c6ccc7c8c(ccc(c68)C5=O)C(=O)N(C)C7=O)c4)cc3)cc2S(=O)(=O)O)c1
InChIInChI=1S/C43H32N2O9S/c1-24-7-5-9-29(21-24)54-35-20-13-26(22-36(35)55(50,51)52)43(2,3)25-11-14-28(15-12-25)53-30-10-6-8-27(23-30)45-41(48)33-18-16-31-37-32(40(47)44(4)39(31)46)17-19-34(38(33)37)42(45)49/h5-23H,1-4H3,(H,50,51,52)
InChIKeySLMPHSGUUSICJG-UHFFFAOYSA-N
MW752.80 g/mol
LogP8.33
Rot. Bonds8

About 2-(3-methylphenoxy)-5-[2-[4-[3-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenoxy]phenyl]propan-2-yl]benzenesulfonic acid

2-(3-methylphenoxy)-5-[2-[4-[3-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenoxy]phenyl]propan-2-yl]benzenesulfonic acid (PubChem CID 118441012) has the molecular formula C43H32N2O9S and a molecular weight of 752.80 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-5-[2-[4-[3-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenoxy]phenyl]propan-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-(3-methylphenoxy)-5-[2-[4-[3-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenoxy]phenyl]propan-2-yl]benzenesulfonic acid
PubChem CID118441012
Molecular FormulaC43H32N2O9S
Molecular Weight752.80 g/mol
Exact Mass752.18
IUPAC Name2-(3-methylphenoxy)-5-[2-[4-[3-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenoxy]phenyl]propan-2-yl]benzenesulfonic acid
SMILESCc1cccc(Oc2ccc(C(C)(C)c3ccc(Oc4cccc(N5C(=O)c6ccc7c8c(ccc(c68)C5=O)C(=O)N(C)C7=O)c4)cc3)cc2S(=O)(=O)O)c1
InChIInChI=1S/C43H32N2O9S/c1-24-7-5-9-29(21-24)54-35-20-13-26(22-36(35)55(50,51)52)43(2,3)25-11-14-28(15-12-25)53-30-10-6-8-27(23-30)45-41(48)33-18-16-31-37-32(40(47)44(4)39(31)46)17-19-34(38(33)37)42(45)49/h5-23H,1-4H3,(H,50,51,52)
InChIKeySLMPHSGUUSICJG-UHFFFAOYSA-N
XLogP8.33
TPSA147.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.80
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(3-methylphenoxy)-5-[2-[4-[3-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenoxy]phenyl]propan-2-yl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-5-[2-[4-[3-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenoxy]phenyl]propan-2-yl]benzenesulfonic acid?
The IUPAC name of 2-(3-methylphenoxy)-5-[2-[4-[3-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenoxy]phenyl]propan-2-yl]benzenesulfonic acid (CID 118441012) is 2-(3-methylphenoxy)-5-[2-[4-[3-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenoxy]phenyl]propan-2-yl]benzenesulfonic acid.
What is the SMILES notation for 2-(3-methylphenoxy)-5-[2-[4-[3-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenoxy]phenyl]propan-2-yl]benzenesulfonic acid?
The canonical SMILES for 2-(3-methylphenoxy)-5-[2-[4-[3-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenoxy]phenyl]propan-2-yl]benzenesulfonic acid is Cc1cccc(Oc2ccc(C(C)(C)c3ccc(Oc4cccc(N5C(=O)c6ccc7c8c(ccc(c68)C5=O)C(=O)N(C)C7=O)c4)cc3)cc2S(=O)(=O)O)c1.
What is the InChIKey of 2-(3-methylphenoxy)-5-[2-[4-[3-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenoxy]phenyl]propan-2-yl]benzenesulfonic acid?
The InChIKey is SLMPHSGUUSICJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N2O9S/c1-24-7-5-9-29(21-24)54-35-20-13-26(22-36(35)55(50,51)52)43(2,3)25-11-14-28(15-12-25)53-30-10-6-8-27(23-30)45-41(48)33-18-16-31-37-32(40(47)44(4)39(31)46)17-19-34(38(33)37)42(45)49/h5-23H,1-4H3,(H,50,51,52).
What are the key properties of 2-(3-methylphenoxy)-5-[2-[4-[3-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenoxy]phenyl]propan-2-yl]benzenesulfonic acid?
2-(3-methylphenoxy)-5-[2-[4-[3-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenoxy]phenyl]propan-2-yl]benzenesulfonic acid has a molecular weight of 752.80 g/mol, XLogP of 8.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-5-[2-[4-[3-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenoxy]phenyl]propan-2-yl]benzenesulfonic acid is sourced from PubChem (CID 118441012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).