[2-benzoyloxy-4-[4-(tert-butylamino)-1-methylsulfonyloxybutyl]phenyl] benzoate

C29H33NO7S — CID 54024645

IUPAC[2-benzoyloxy-4-[4-(tert-butylamino)-1-methylsulfonyloxybutyl]phenyl] benzoate
SMILESCC(C)(C)NCCCC(OS(C)(=O)=O)c1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1
InChIInChI=1S/C29H33NO7S/c1-29(2,3)30-19-11-16-24(37-38(4,33)34)23-17-18-25(35-27(31)21-12-7-5-8-13-21)26(20-23)36-28(32)22-14-9-6-10-15-22/h5-10,12-15,17-18,20,24,30H,11,16,19H2,1-4H3
InChIKeyLBHXPEZNXZALQT-UHFFFAOYSA-N
MW539.65 g/mol
LogP5.31
Rot. Bonds11

About [2-benzoyloxy-4-[4-(tert-butylamino)-1-methylsulfonyloxybutyl]phenyl] benzoate

[2-benzoyloxy-4-[4-(tert-butylamino)-1-methylsulfonyloxybutyl]phenyl] benzoate (PubChem CID 54024645) has the molecular formula C29H33NO7S and a molecular weight of 539.65 g/mol. Its IUPAC name is [2-benzoyloxy-4-[4-(tert-butylamino)-1-methylsulfonyloxybutyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-benzoyloxy-4-[4-(tert-butylamino)-1-methylsulfonyloxybutyl]phenyl] benzoate
PubChem CID54024645
Molecular FormulaC29H33NO7S
Molecular Weight539.65 g/mol
Exact Mass539.20
IUPAC Name[2-benzoyloxy-4-[4-(tert-butylamino)-1-methylsulfonyloxybutyl]phenyl] benzoate
SMILESCC(C)(C)NCCCC(OS(C)(=O)=O)c1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1
InChIInChI=1S/C29H33NO7S/c1-29(2,3)30-19-11-16-24(37-38(4,33)34)23-17-18-25(35-27(31)21-12-7-5-8-13-21)26(20-23)36-28(32)22-14-9-6-10-15-22/h5-10,12-15,17-18,20,24,30H,11,16,19H2,1-4H3
InChIKeyLBHXPEZNXZALQT-UHFFFAOYSA-N
XLogP5.31
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-2-hydroxyphenyl] 3-methylbenzoate
CID 88796784
[4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid
CID 88754227
[1-[3,4-bis(3-methylphenoxy)phenyl]-2-(tert-butylamino)ethyl] methanesulfonate
CID 54383627
[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate
CID 88753442
methyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate
CID 86669087
[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-(3,4-dimethylbenzoyl)oxyphenyl] 3,4-dimethylbenzoate
CID 88754584
methyl 4-(3-methylsulfonyl-1-methylsulfonyloxypropyl)benzoate
CID 141461802
6-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-4-methylbiphenylene-1-carboxylic acid
CID 87879372
[2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride
CID 70554536
[4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582582
methyl 4-(3-cyano-1-methylsulfonyloxypropyl)benzoate
CID 141461850
[4-[3-(dimethylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methoxyphenyl] benzoate
CID 142700257

Frequently Asked Questions

What is the IUPAC name of [2-benzoyloxy-4-[4-(tert-butylamino)-1-methylsulfonyloxybutyl]phenyl] benzoate?
The IUPAC name of [2-benzoyloxy-4-[4-(tert-butylamino)-1-methylsulfonyloxybutyl]phenyl] benzoate (CID 54024645) is [2-benzoyloxy-4-[4-(tert-butylamino)-1-methylsulfonyloxybutyl]phenyl] benzoate.
What is the SMILES notation for [2-benzoyloxy-4-[4-(tert-butylamino)-1-methylsulfonyloxybutyl]phenyl] benzoate?
The canonical SMILES for [2-benzoyloxy-4-[4-(tert-butylamino)-1-methylsulfonyloxybutyl]phenyl] benzoate is CC(C)(C)NCCCC(OS(C)(=O)=O)c1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1.
What is the InChIKey of [2-benzoyloxy-4-[4-(tert-butylamino)-1-methylsulfonyloxybutyl]phenyl] benzoate?
The InChIKey is LBHXPEZNXZALQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO7S/c1-29(2,3)30-19-11-16-24(37-38(4,33)34)23-17-18-25(35-27(31)21-12-7-5-8-13-21)26(20-23)36-28(32)22-14-9-6-10-15-22/h5-10,12-15,17-18,20,24,30H,11,16,19H2,1-4H3.
What are the key properties of [2-benzoyloxy-4-[4-(tert-butylamino)-1-methylsulfonyloxybutyl]phenyl] benzoate?
[2-benzoyloxy-4-[4-(tert-butylamino)-1-methylsulfonyloxybutyl]phenyl] benzoate has a molecular weight of 539.65 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzoyloxy-4-[4-(tert-butylamino)-1-methylsulfonyloxybutyl]phenyl] benzoate is sourced from PubChem (CID 54024645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).