S-(4-benzoylphenyl) 2,2-dimethylbutanethioate;S-(4-benzoylphenyl) 2-methylbutanethioate;2-(2,2-dimethylbutanoyloxy)ethyl 4-phenylbenzoate;2,2-dimethyl-N-(4-phenylphenyl)butanamide;2-(2,6-diphenylphenoxy)ethyl 2,2-dimethylbutanoate;2-(2,6-diphenylphenoxy)ethyl 2-methylbutanoate;methane;2-(2-methylbutanoyloxy)ethyl 4-phenylbenzoate

C161H215NO19S2 — CID 157077142

IUPACS-(4-benzoylphenyl) 2,2-dimethylbutanethioate;S-(4-benzoylphenyl) 2-methylbutanethioate;2-(2,2-dimethylbutanoyloxy)ethyl 4-phenylbenzoate;2,2-dimethyl-N-(4-phenylphenyl)butanamide;2-(2,6-diphenylphenoxy)ethyl 2,2-dimethylbutanoate;2-(2,6-diphenylphenoxy)ethyl 2-methylbutanoate;methane;2-(2-methylbutanoyloxy)ethyl 4-phenylbenzoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)Nc1ccc(-c2ccccc2)cc1.CCC(C)(C)C(=O)OCCOC(=O)c1ccc(-c2ccccc2)cc1.CCC(C)(C)C(=O)OCCOc1c(-c2ccccc2)cccc1-c1ccccc1.CCC(C)(C)C(=O)Sc1ccc(C(=O)c2ccccc2)cc1.CCC(C)C(=O)OCCOC(=O)c1ccc(-c2ccccc2)cc1.CCC(C)C(=O)OCCOc1c(-c2ccccc2)cccc1-c1ccccc1.CCC(C)C(=O)Sc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H28O3.C25H26O3.C21H24O4.C20H22O4.C19H20O2S.C18H21NO.C18H18O2S.14CH4/c1-4-26(2,3)25(27)29-19-18-28-24-22(20-12-7-5-8-13-20)16-11-17-23(24)21-14-9-6-10-15-21;1-3-19(2)25(26)28-18-17-27-24-22(20-11-6-4-7-12-20)15-10-16-23(24)21-13-8-5-9-14-21;1-4-21(2,3)20(23)25-15-14-24-19(22)18-12-10-17(11-13-18)16-8-6-5-7-9-16;1-3-15(2)19(21)23-13-14-24-20(22)18-11-9-17(10-12-18)16-7-5-4-6-8-16;1-4-19(2,3)18(21)22-16-12-10-15(11-13-16)17(20)14-8-6-5-7-9-14;1-4-18(2,3)17(20)19-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-3-13(2)18(20)21-16-11-9-15(10-12-16)17(19)14-7-5-4-6-8-14;;;;;;;;;;;;;;/h5-17H,4,18-19H2,1-3H3;4-16,19H,3,17-18H2,1-2H3;5-13H,4,14-15H2,1-3H3;4-12,15H,3,13-14H2,1-2H3;5-13H,4H2,1-3H3;5-13H,4H2,1-3H3,(H,19,20);4-13H,3H2,1-2H3;14*1H4
InChIKeyADCHSOSRXLSNKX-UHFFFAOYSA-N
MW2532.61 g/mol
LogP44.15
Rot. Bonds44

About S-(4-benzoylphenyl) 2,2-dimethylbutanethioate;S-(4-benzoylphenyl) 2-methylbutanethioate;2-(2,2-dimethylbutanoyloxy)ethyl 4-phenylbenzoate;2,2-dimethyl-N-(4-phenylphenyl)butanamide;2-(2,6-diphenylphenoxy)ethyl 2,2-dimethylbutanoate;2-(2,6-diphenylphenoxy)ethyl 2-methylbutanoate;methane;2-(2-methylbutanoyloxy)ethyl 4-phenylbenzoate

S-(4-benzoylphenyl) 2,2-dimethylbutanethioate;S-(4-benzoylphenyl) 2-methylbutanethioate;2-(2,2-dimethylbutanoyloxy)ethyl 4-phenylbenzoate;2,2-dimethyl-N-(4-phenylphenyl)butanamide;2-(2,6-diphenylphenoxy)ethyl 2,2-dimethylbutanoate;2-(2,6-diphenylphenoxy)ethyl 2-methylbutanoate;methane;2-(2-methylbutanoyloxy)ethyl 4-phenylbenzoate (PubChem CID 157077142) has the molecular formula C161H215NO19S2 and a molecular weight of 2532.61 g/mol. Its IUPAC name is S-(4-benzoylphenyl) 2,2-dimethylbutanethioate;S-(4-benzoylphenyl) 2-methylbutanethioate;2-(2,2-dimethylbutanoyloxy)ethyl 4-phenylbenzoate;2,2-dimethyl-N-(4-phenylphenyl)butanamide;2-(2,6-diphenylphenoxy)ethyl 2,2-dimethylbutanoate;2-(2,6-diphenylphenoxy)ethyl 2-methylbutanoate;methane;2-(2-methylbutanoyloxy)ethyl 4-phenylbenzoate.

Molecular Properties

Compound NameS-(4-benzoylphenyl) 2,2-dimethylbutanethioate;S-(4-benzoylphenyl) 2-methylbutanethioate;2-(2,2-dimethylbutanoyloxy)ethyl 4-phenylbenzoate;2,2-dimethyl-N-(4-phenylphenyl)butanamide;2-(2,6-diphenylphenoxy)ethyl 2,2-dimethylbutanoate;2-(2,6-diphenylphenoxy)ethyl 2-methylbutanoate;methane;2-(2-methylbutanoyloxy)ethyl 4-phenylbenzoate
PubChem CID157077142
Molecular FormulaC161H215NO19S2
Molecular Weight2532.61 g/mol
Exact Mass2530.53
IUPAC NameS-(4-benzoylphenyl) 2,2-dimethylbutanethioate;S-(4-benzoylphenyl) 2-methylbutanethioate;2-(2,2-dimethylbutanoyloxy)ethyl 4-phenylbenzoate;2,2-dimethyl-N-(4-phenylphenyl)butanamide;2-(2,6-diphenylphenoxy)ethyl 2,2-dimethylbutanoate;2-(2,6-diphenylphenoxy)ethyl 2-methylbutanoate;methane;2-(2-methylbutanoyloxy)ethyl 4-phenylbenzoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)Nc1ccc(-c2ccccc2)cc1.CCC(C)(C)C(=O)OCCOC(=O)c1ccc(-c2ccccc2)cc1.CCC(C)(C)C(=O)OCCOc1c(-c2ccccc2)cccc1-c1ccccc1.CCC(C)(C)C(=O)Sc1ccc(C(=O)c2ccccc2)cc1.CCC(C)C(=O)OCCOC(=O)c1ccc(-c2ccccc2)cc1.CCC(C)C(=O)OCCOc1c(-c2ccccc2)cccc1-c1ccccc1.CCC(C)C(=O)Sc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H28O3.C25H26O3.C21H24O4.C20H22O4.C19H20O2S.C18H21NO.C18H18O2S.14CH4/c1-4-26(2,3)25(27)29-19-18-28-24-22(20-12-7-5-8-13-20)16-11-17-23(24)21-14-9-6-10-15-21;1-3-19(2)25(26)28-18-17-27-24-22(20-11-6-4-7-12-20)15-10-16-23(24)21-13-8-5-9-14-21;1-4-21(2,3)20(23)25-15-14-24-19(22)18-12-10-17(11-13-18)16-8-6-5-7-9-16;1-3-15(2)19(21)23-13-14-24-20(22)18-11-9-17(10-12-18)16-7-5-4-6-8-16;1-4-19(2,3)18(21)22-16-12-10-15(11-13-16)17(20)14-8-6-5-7-9-14;1-4-18(2,3)17(20)19-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-3-13(2)18(20)21-16-11-9-15(10-12-16)17(19)14-7-5-4-6-8-14;;;;;;;;;;;;;;/h5-17H,4,18-19H2,1-3H3;4-16,19H,3,17-18H2,1-2H3;5-13H,4,14-15H2,1-3H3;4-12,15H,3,13-14H2,1-2H3;5-13H,4H2,1-3H3;5-13H,4H2,1-3H3,(H,19,20);4-13H,3H2,1-2H3;14*1H4
InChIKeyADCHSOSRXLSNKX-UHFFFAOYSA-N
XLogP44.15
TPSA273.64 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds44
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002532.61
LogP ≤ 544.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-(4-benzoylphenyl) 2,2-dimethylbutanethioate;S-(4-benzoylphenyl) 2-methylbutanethioate;2-(2,2-dimethylbutanoyloxy)ethyl 4-phenylbenzoate;2,2-dimethyl-N-(4-phenylphenyl)butanamide;2-(2,6-diphenylphenoxy)ethyl 2,2-dimethylbutanoate;2-(2,6-diphenylphenoxy)ethyl 2-methylbutanoate;methane;2-(2-methylbutanoyloxy)ethyl 4-phenylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-(4-benzoylphenyl) 2,2-dimethylbutanethioate;S-(4-benzoylphenyl) 2-methylbutanethioate;2-(2,2-dimethylbutanoyloxy)ethyl 4-phenylbenzoate;2,2-dimethyl-N-(4-phenylphenyl)butanamide;2-(2,6-diphenylphenoxy)ethyl 2,2-dimethylbutanoate;2-(2,6-diphenylphenoxy)ethyl 2-methylbutanoate;methane;2-(2-methylbutanoyloxy)ethyl 4-phenylbenzoate?
The IUPAC name of S-(4-benzoylphenyl) 2,2-dimethylbutanethioate;S-(4-benzoylphenyl) 2-methylbutanethioate;2-(2,2-dimethylbutanoyloxy)ethyl 4-phenylbenzoate;2,2-dimethyl-N-(4-phenylphenyl)butanamide;2-(2,6-diphenylphenoxy)ethyl 2,2-dimethylbutanoate;2-(2,6-diphenylphenoxy)ethyl 2-methylbutanoate;methane;2-(2-methylbutanoyloxy)ethyl 4-phenylbenzoate (CID 157077142) is S-(4-benzoylphenyl) 2,2-dimethylbutanethioate;S-(4-benzoylphenyl) 2-methylbutanethioate;2-(2,2-dimethylbutanoyloxy)ethyl 4-phenylbenzoate;2,2-dimethyl-N-(4-phenylphenyl)butanamide;2-(2,6-diphenylphenoxy)ethyl 2,2-dimethylbutanoate;2-(2,6-diphenylphenoxy)ethyl 2-methylbutanoate;methane;2-(2-methylbutanoyloxy)ethyl 4-phenylbenzoate.
What is the SMILES notation for S-(4-benzoylphenyl) 2,2-dimethylbutanethioate;S-(4-benzoylphenyl) 2-methylbutanethioate;2-(2,2-dimethylbutanoyloxy)ethyl 4-phenylbenzoate;2,2-dimethyl-N-(4-phenylphenyl)butanamide;2-(2,6-diphenylphenoxy)ethyl 2,2-dimethylbutanoate;2-(2,6-diphenylphenoxy)ethyl 2-methylbutanoate;methane;2-(2-methylbutanoyloxy)ethyl 4-phenylbenzoate?
The canonical SMILES for S-(4-benzoylphenyl) 2,2-dimethylbutanethioate;S-(4-benzoylphenyl) 2-methylbutanethioate;2-(2,2-dimethylbutanoyloxy)ethyl 4-phenylbenzoate;2,2-dimethyl-N-(4-phenylphenyl)butanamide;2-(2,6-diphenylphenoxy)ethyl 2,2-dimethylbutanoate;2-(2,6-diphenylphenoxy)ethyl 2-methylbutanoate;methane;2-(2-methylbutanoyloxy)ethyl 4-phenylbenzoate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)Nc1ccc(-c2ccccc2)cc1.CCC(C)(C)C(=O)OCCOC(=O)c1ccc(-c2ccccc2)cc1.CCC(C)(C)C(=O)OCCOc1c(-c2ccccc2)cccc1-c1ccccc1.CCC(C)(C)C(=O)Sc1ccc(C(=O)c2ccccc2)cc1.CCC(C)C(=O)OCCOC(=O)c1ccc(-c2ccccc2)cc1.CCC(C)C(=O)OCCOc1c(-c2ccccc2)cccc1-c1ccccc1.CCC(C)C(=O)Sc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of S-(4-benzoylphenyl) 2,2-dimethylbutanethioate;S-(4-benzoylphenyl) 2-methylbutanethioate;2-(2,2-dimethylbutanoyloxy)ethyl 4-phenylbenzoate;2,2-dimethyl-N-(4-phenylphenyl)butanamide;2-(2,6-diphenylphenoxy)ethyl 2,2-dimethylbutanoate;2-(2,6-diphenylphenoxy)ethyl 2-methylbutanoate;methane;2-(2-methylbutanoyloxy)ethyl 4-phenylbenzoate?
The InChIKey is ADCHSOSRXLSNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3.C25H26O3.C21H24O4.C20H22O4.C19H20O2S.C18H21NO.C18H18O2S.14CH4/c1-4-26(2,3)25(27)29-19-18-28-24-22(20-12-7-5-8-13-20)16-11-17-23(24)21-14-9-6-10-15-21;1-3-19(2)25(26)28-18-17-27-24-22(20-11-6-4-7-12-20)15-10-16-23(24)21-13-8-5-9-14-21;1-4-21(2,3)20(23)25-15-14-24-19(22)18-12-10-17(11-13-18)16-8-6-5-7-9-16;1-3-15(2)19(21)23-13-14-24-20(22)18-11-9-17(10-12-18)16-7-5-4-6-8-16;1-4-19(2,3)18(21)22-16-12-10-15(11-13-16)17(20)14-8-6-5-7-9-14;1-4-18(2,3)17(20)19-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-3-13(2)18(20)21-16-11-9-15(10-12-16)17(19)14-7-5-4-6-8-14;;;;;;;;;;;;;;/h5-17H,4,18-19H2,1-3H3;4-16,19H,3,17-18H2,1-2H3;5-13H,4,14-15H2,1-3H3;4-12,15H,3,13-14H2,1-2H3;5-13H,4H2,1-3H3;5-13H,4H2,1-3H3,(H,19,20);4-13H,3H2,1-2H3;14*1H4.
What are the key properties of S-(4-benzoylphenyl) 2,2-dimethylbutanethioate;S-(4-benzoylphenyl) 2-methylbutanethioate;2-(2,2-dimethylbutanoyloxy)ethyl 4-phenylbenzoate;2,2-dimethyl-N-(4-phenylphenyl)butanamide;2-(2,6-diphenylphenoxy)ethyl 2,2-dimethylbutanoate;2-(2,6-diphenylphenoxy)ethyl 2-methylbutanoate;methane;2-(2-methylbutanoyloxy)ethyl 4-phenylbenzoate?
S-(4-benzoylphenyl) 2,2-dimethylbutanethioate;S-(4-benzoylphenyl) 2-methylbutanethioate;2-(2,2-dimethylbutanoyloxy)ethyl 4-phenylbenzoate;2,2-dimethyl-N-(4-phenylphenyl)butanamide;2-(2,6-diphenylphenoxy)ethyl 2,2-dimethylbutanoate;2-(2,6-diphenylphenoxy)ethyl 2-methylbutanoate;methane;2-(2-methylbutanoyloxy)ethyl 4-phenylbenzoate has a molecular weight of 2532.61 g/mol, XLogP of 44.15, 44 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-benzoylphenyl) 2,2-dimethylbutanethioate;S-(4-benzoylphenyl) 2-methylbutanethioate;2-(2,2-dimethylbutanoyloxy)ethyl 4-phenylbenzoate;2,2-dimethyl-N-(4-phenylphenyl)butanamide;2-(2,6-diphenylphenoxy)ethyl 2,2-dimethylbutanoate;2-(2,6-diphenylphenoxy)ethyl 2-methylbutanoate;methane;2-(2-methylbutanoyloxy)ethyl 4-phenylbenzoate is sourced from PubChem (CID 157077142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).