[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl] 3-(4-nitrophenoxy)propane-1-sulfonate

C39H48N2O9S — CID 21412885

IUPAC[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl] 3-(4-nitrophenoxy)propane-1-sulfonate
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)c2cc(OS(=O)(=O)CCCOc3ccc([N+](=O)[O-])cc3)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C39H48N2O9S/c1-7-38(3,4)27-15-20-34(33(25-27)39(5,6)8-2)49-22-11-21-40-37(43)32-26-35(30-13-9-10-14-31(30)36(32)42)50-51(46,47)24-12-23-48-29-18-16-28(17-19-29)41(44)45/h9-10,13-20,25-26,42H,7-8,11-12,21-24H2,1-6H3,(H,40,43)
InChIKeyFIADDQBWFZHXQE-UHFFFAOYSA-N
MW720.89 g/mol
LogP8.21
Rot. Bonds18

About [3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl] 3-(4-nitrophenoxy)propane-1-sulfonate

[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl] 3-(4-nitrophenoxy)propane-1-sulfonate (PubChem CID 21412885) has the molecular formula C39H48N2O9S and a molecular weight of 720.89 g/mol. Its IUPAC name is [3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl] 3-(4-nitrophenoxy)propane-1-sulfonate.

Molecular Properties

Compound Name[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl] 3-(4-nitrophenoxy)propane-1-sulfonate
PubChem CID21412885
Molecular FormulaC39H48N2O9S
Molecular Weight720.89 g/mol
Exact Mass720.31
IUPAC Name[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl] 3-(4-nitrophenoxy)propane-1-sulfonate
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)c2cc(OS(=O)(=O)CCCOc3ccc([N+](=O)[O-])cc3)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C39H48N2O9S/c1-7-38(3,4)27-15-20-34(33(25-27)39(5,6)8-2)49-22-11-21-40-37(43)32-26-35(30-13-9-10-14-31(30)36(32)42)50-51(46,47)24-12-23-48-29-18-16-28(17-19-29)41(44)45/h9-10,13-20,25-26,42H,7-8,11-12,21-24H2,1-6H3,(H,40,43)
InChIKeyFIADDQBWFZHXQE-UHFFFAOYSA-N
XLogP8.21
TPSA154.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.89
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl] 3-(4-nitrophenoxy)propane-1-sulfonate?
The IUPAC name of [3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl] 3-(4-nitrophenoxy)propane-1-sulfonate (CID 21412885) is [3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl] 3-(4-nitrophenoxy)propane-1-sulfonate.
What is the SMILES notation for [3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl] 3-(4-nitrophenoxy)propane-1-sulfonate?
The canonical SMILES for [3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl] 3-(4-nitrophenoxy)propane-1-sulfonate is CCC(C)(C)c1ccc(OCCCNC(=O)c2cc(OS(=O)(=O)CCCOc3ccc([N+](=O)[O-])cc3)c3ccccc3c2O)c(C(C)(C)CC)c1.
What is the InChIKey of [3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl] 3-(4-nitrophenoxy)propane-1-sulfonate?
The InChIKey is FIADDQBWFZHXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N2O9S/c1-7-38(3,4)27-15-20-34(33(25-27)39(5,6)8-2)49-22-11-21-40-37(43)32-26-35(30-13-9-10-14-31(30)36(32)42)50-51(46,47)24-12-23-48-29-18-16-28(17-19-29)41(44)45/h9-10,13-20,25-26,42H,7-8,11-12,21-24H2,1-6H3,(H,40,43).
What are the key properties of [3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl] 3-(4-nitrophenoxy)propane-1-sulfonate?
[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl] 3-(4-nitrophenoxy)propane-1-sulfonate has a molecular weight of 720.89 g/mol, XLogP of 8.21, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl] 3-(4-nitrophenoxy)propane-1-sulfonate is sourced from PubChem (CID 21412885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).