[4-[3-[(4-tert-butylphenyl)-methyl-phenyl-λ4-sulfanyl]phenyl]-8-(2,2-difluoropropanoyloxy)octyl] 5-methyl-2-methyliodanuidylhexanoate

C42H58F2IO4S- — CID 163953903

IUPAC[4-[3-[(4-tert-butylphenyl)-methyl-phenyl-λ4-sulfanyl]phenyl]-8-(2,2-difluoropropanoyloxy)octyl] 5-methyl-2-methyliodanuidylhexanoate
SMILESC[I-]C(CCC(C)C)C(=O)OCCCC(CCCCOC(=O)C(C)(F)F)c1cccc(S(C)(c2ccccc2)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C42H58F2IO4S/c1-31(2)22-27-38(45-7)39(46)48-29-15-18-32(16-12-13-28-49-40(47)42(6,43)44)33-17-14-21-37(30-33)50(8,35-19-10-9-11-20-35)36-25-23-34(24-26-36)41(3,4)5/h9-11,14,17,19-21,23-26,30-32,38H,12-13,15-16,18,22,27-29H2,1-8H3/q-1
InChIKeySWBCWTHZCCTMJE-UHFFFAOYSA-N
MW823.89 g/mol
LogP8.19
Rot. Bonds19

About [4-[3-[(4-tert-butylphenyl)-methyl-phenyl-λ4-sulfanyl]phenyl]-8-(2,2-difluoropropanoyloxy)octyl] 5-methyl-2-methyliodanuidylhexanoate

[4-[3-[(4-tert-butylphenyl)-methyl-phenyl-λ4-sulfanyl]phenyl]-8-(2,2-difluoropropanoyloxy)octyl] 5-methyl-2-methyliodanuidylhexanoate (PubChem CID 163953903) has the molecular formula C42H58F2IO4S- and a molecular weight of 823.89 g/mol. Its IUPAC name is [4-[3-[(4-tert-butylphenyl)-methyl-phenyl-λ4-sulfanyl]phenyl]-8-(2,2-difluoropropanoyloxy)octyl] 5-methyl-2-methyliodanuidylhexanoate.

Molecular Properties

Compound Name[4-[3-[(4-tert-butylphenyl)-methyl-phenyl-λ4-sulfanyl]phenyl]-8-(2,2-difluoropropanoyloxy)octyl] 5-methyl-2-methyliodanuidylhexanoate
PubChem CID163953903
Molecular FormulaC42H58F2IO4S-
Molecular Weight823.89 g/mol
Exact Mass823.31
IUPAC Name[4-[3-[(4-tert-butylphenyl)-methyl-phenyl-λ4-sulfanyl]phenyl]-8-(2,2-difluoropropanoyloxy)octyl] 5-methyl-2-methyliodanuidylhexanoate
SMILESC[I-]C(CCC(C)C)C(=O)OCCCC(CCCCOC(=O)C(C)(F)F)c1cccc(S(C)(c2ccccc2)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C42H58F2IO4S/c1-31(2)22-27-38(45-7)39(46)48-29-15-18-32(16-12-13-28-49-40(47)42(6,43)44)33-17-14-21-37(30-33)50(8,35-19-10-9-11-20-35)36-25-23-34(24-26-36)41(3,4)5/h9-11,14,17,19-21,23-26,30-32,38H,12-13,15-16,18,22,27-29H2,1-8H3/q-1
InChIKeySWBCWTHZCCTMJE-UHFFFAOYSA-N
XLogP8.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.89
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [4-[3-[(4-tert-butylphenyl)-methyl-phenyl-λ4-sulfanyl]phenyl]-8-(2,2-difluoropropanoyloxy)octyl] 5-methyl-2-methyliodanuidylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4-tert-butylphenyl)-methyl-phenyl-λ4-sulfanyl]phenyl]-8-(2,2-difluoropropanoyloxy)octyl] 5-methyl-2-methyliodanuidylhexanoate?
The IUPAC name of [4-[3-[(4-tert-butylphenyl)-methyl-phenyl-λ4-sulfanyl]phenyl]-8-(2,2-difluoropropanoyloxy)octyl] 5-methyl-2-methyliodanuidylhexanoate (CID 163953903) is [4-[3-[(4-tert-butylphenyl)-methyl-phenyl-λ4-sulfanyl]phenyl]-8-(2,2-difluoropropanoyloxy)octyl] 5-methyl-2-methyliodanuidylhexanoate.
What is the SMILES notation for [4-[3-[(4-tert-butylphenyl)-methyl-phenyl-λ4-sulfanyl]phenyl]-8-(2,2-difluoropropanoyloxy)octyl] 5-methyl-2-methyliodanuidylhexanoate?
The canonical SMILES for [4-[3-[(4-tert-butylphenyl)-methyl-phenyl-λ4-sulfanyl]phenyl]-8-(2,2-difluoropropanoyloxy)octyl] 5-methyl-2-methyliodanuidylhexanoate is C[I-]C(CCC(C)C)C(=O)OCCCC(CCCCOC(=O)C(C)(F)F)c1cccc(S(C)(c2ccccc2)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of [4-[3-[(4-tert-butylphenyl)-methyl-phenyl-λ4-sulfanyl]phenyl]-8-(2,2-difluoropropanoyloxy)octyl] 5-methyl-2-methyliodanuidylhexanoate?
The InChIKey is SWBCWTHZCCTMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58F2IO4S/c1-31(2)22-27-38(45-7)39(46)48-29-15-18-32(16-12-13-28-49-40(47)42(6,43)44)33-17-14-21-37(30-33)50(8,35-19-10-9-11-20-35)36-25-23-34(24-26-36)41(3,4)5/h9-11,14,17,19-21,23-26,30-32,38H,12-13,15-16,18,22,27-29H2,1-8H3/q-1.
What are the key properties of [4-[3-[(4-tert-butylphenyl)-methyl-phenyl-λ4-sulfanyl]phenyl]-8-(2,2-difluoropropanoyloxy)octyl] 5-methyl-2-methyliodanuidylhexanoate?
[4-[3-[(4-tert-butylphenyl)-methyl-phenyl-λ4-sulfanyl]phenyl]-8-(2,2-difluoropropanoyloxy)octyl] 5-methyl-2-methyliodanuidylhexanoate has a molecular weight of 823.89 g/mol, XLogP of 8.19, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(4-tert-butylphenyl)-methyl-phenyl-λ4-sulfanyl]phenyl]-8-(2,2-difluoropropanoyloxy)octyl] 5-methyl-2-methyliodanuidylhexanoate is sourced from PubChem (CID 163953903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).