4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid

C39H42F3NO6S — CID 152910075

IUPAC4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
SMILESCc1cc(NC(=O)C(Cc2ccc(C(=O)CCCS(=O)(=O)O)cc2)c2ccc(OCC(C)(C)C)cc2)ccc1-c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C39H42F3NO6S/c1-25-21-30(39(40,41)42)14-18-33(25)34-19-15-31(22-26(34)2)43-37(45)35(28-12-16-32(17-13-28)49-24-38(3,4)5)23-27-8-10-29(11-9-27)36(44)7-6-20-50(46,47)48/h8-19,21-22,35H,6-7,20,23-24H2,1-5H3,(H,43,45)(H,46,47,48)
InChIKeyUHALMKJIMCCSSU-UHFFFAOYSA-N
MW709.83 g/mol
LogP9.23
Rot. Bonds13

About 4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid

4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid (PubChem CID 152910075) has the molecular formula C39H42F3NO6S and a molecular weight of 709.83 g/mol. Its IUPAC name is 4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
PubChem CID152910075
Molecular FormulaC39H42F3NO6S
Molecular Weight709.83 g/mol
Exact Mass709.27
IUPAC Name4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
SMILESCc1cc(NC(=O)C(Cc2ccc(C(=O)CCCS(=O)(=O)O)cc2)c2ccc(OCC(C)(C)C)cc2)ccc1-c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C39H42F3NO6S/c1-25-21-30(39(40,41)42)14-18-33(25)34-19-15-31(22-26(34)2)43-37(45)35(28-12-16-32(17-13-28)49-24-38(3,4)5)23-27-8-10-29(11-9-27)36(44)7-6-20-50(46,47)48/h8-19,21-22,35H,6-7,20,23-24H2,1-5H3,(H,43,45)(H,46,47,48)
InChIKeyUHALMKJIMCCSSU-UHFFFAOYSA-N
XLogP9.23
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.83
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?
The IUPAC name of 4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid (CID 152910075) is 4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid.
What is the SMILES notation for 4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?
The canonical SMILES for 4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid is Cc1cc(NC(=O)C(Cc2ccc(C(=O)CCCS(=O)(=O)O)cc2)c2ccc(OCC(C)(C)C)cc2)ccc1-c1ccc(C(F)(F)F)cc1C.
What is the InChIKey of 4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?
The InChIKey is UHALMKJIMCCSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F3NO6S/c1-25-21-30(39(40,41)42)14-18-33(25)34-19-15-31(22-26(34)2)43-37(45)35(28-12-16-32(17-13-28)49-24-38(3,4)5)23-27-8-10-29(11-9-27)36(44)7-6-20-50(46,47)48/h8-19,21-22,35H,6-7,20,23-24H2,1-5H3,(H,43,45)(H,46,47,48).
What are the key properties of 4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid?
4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid has a molecular weight of 709.83 g/mol, XLogP of 9.23, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 152910075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).