bis(prop-2-enyl) 2-[2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate

C42H40Cl2F3NO7S — CID 11556907

IUPACbis(prop-2-enyl) 2-[2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESC=CCOC(=O)C(CC(=O)c1ccc(N(Cc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)(Cc1cccc(C(F)(F)F)c1)C(=O)OCC=C
InChIInChI=1S/C42H40Cl2F3NO7S/c1-6-21-54-38(50)41(39(51)55-22-7-2,25-29-9-8-10-32(23-29)42(45,46)47)26-37(49)30-13-17-33(18-14-30)48(27-28-11-15-31(16-12-28)40(3,4)5)56(52,53)34-19-20-35(43)36(44)24-34/h6-20,23-24H,1-2,21-22,25-27H2,3-5H3
InChIKeyMCBACWFQVNQUCQ-UHFFFAOYSA-N
MW830.75 g/mol
LogP9.97
Rot. Bonds16

About bis(prop-2-enyl) 2-[2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate

bis(prop-2-enyl) 2-[2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate (PubChem CID 11556907) has the molecular formula C42H40Cl2F3NO7S and a molecular weight of 830.75 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-[2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2-[2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
PubChem CID11556907
Molecular FormulaC42H40Cl2F3NO7S
Molecular Weight830.75 g/mol
Exact Mass829.19
IUPAC Namebis(prop-2-enyl) 2-[2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESC=CCOC(=O)C(CC(=O)c1ccc(N(Cc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)(Cc1cccc(C(F)(F)F)c1)C(=O)OCC=C
InChIInChI=1S/C42H40Cl2F3NO7S/c1-6-21-54-38(50)41(39(51)55-22-7-2,25-29-9-8-10-32(23-29)42(45,46)47)26-37(49)30-13-17-33(18-14-30)48(27-28-11-15-31(16-12-28)40(3,4)5)56(52,53)34-19-20-35(43)36(44)24-34/h6-20,23-24H,1-2,21-22,25-27H2,3-5H3
InChIKeyMCBACWFQVNQUCQ-UHFFFAOYSA-N
XLogP9.97
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.75
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2-[2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate?
The IUPAC name of bis(prop-2-enyl) 2-[2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate (CID 11556907) is bis(prop-2-enyl) 2-[2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate.
What is the SMILES notation for bis(prop-2-enyl) 2-[2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate?
The canonical SMILES for bis(prop-2-enyl) 2-[2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate is C=CCOC(=O)C(CC(=O)c1ccc(N(Cc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)(Cc1cccc(C(F)(F)F)c1)C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) 2-[2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate?
The InChIKey is MCBACWFQVNQUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40Cl2F3NO7S/c1-6-21-54-38(50)41(39(51)55-22-7-2,25-29-9-8-10-32(23-29)42(45,46)47)26-37(49)30-13-17-33(18-14-30)48(27-28-11-15-31(16-12-28)40(3,4)5)56(52,53)34-19-20-35(43)36(44)24-34/h6-20,23-24H,1-2,21-22,25-27H2,3-5H3.
What are the key properties of bis(prop-2-enyl) 2-[2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate?
bis(prop-2-enyl) 2-[2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate has a molecular weight of 830.75 g/mol, XLogP of 9.97, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2-[2-[4-[(4-tert-butylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate is sourced from PubChem (CID 11556907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).