3-(4-benzoylphenoxy)propyl 2-methylbutanoate;(4-benzoylphenyl) 2,2-dimethylbutanoate;N-[4-(4-benzoylphenyl)sulfanylphenyl]-2,2-dimethylbutanamide;2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2-methylbutanoate;2-[4-(4-cyanobenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-methylbenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-phenylbenzoyl)phenoxy]ethyl 2-methylbutanoate

C163H174N2O25S2 — CID 158513062

IUPAC3-(4-benzoylphenoxy)propyl 2-methylbutanoate;(4-benzoylphenyl) 2,2-dimethylbutanoate;N-[4-(4-benzoylphenyl)sulfanylphenyl]-2,2-dimethylbutanamide;2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2-methylbutanoate;2-[4-(4-cyanobenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-methylbenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-phenylbenzoyl)phenoxy]ethyl 2-methylbutanoate
SMILESCCC(C)(C)C(=O)Nc1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1.CCC(C)(C)C(=O)OCCOc1ccc(C(=O)c2ccc(C#N)cc2)cc1.CCC(C)(C)C(=O)OCCOc1ccc(C(=O)c2ccc(C)cc2)cc1.CCC(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1.CCC(C)C(=O)OCCCOc1ccc(C(=O)c2ccccc2)cc1.CCC(C)C(=O)OCCOCCc1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1.CCC(C)C(=O)OCCOc1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C28H30O4S.C26H26O4.C25H25NO2S.C22H23NO4.C22H26O4.C21H24O4.C19H20O3/c1-3-21(2)28(30)32-20-19-31-18-17-22-9-13-25(14-10-22)33-26-15-11-24(12-16-26)27(29)23-7-5-4-6-8-23;1-3-19(2)26(28)30-18-17-29-24-15-13-23(14-16-24)25(27)22-11-9-21(10-12-22)20-7-5-4-6-8-20;1-4-25(2,3)24(28)26-20-12-16-22(17-13-20)29-21-14-10-19(11-15-21)23(27)18-8-6-5-7-9-18;1-4-22(2,3)21(25)27-14-13-26-19-11-9-18(10-12-19)20(24)17-7-5-16(15-23)6-8-17;1-5-22(3,4)21(24)26-15-14-25-19-12-10-18(11-13-19)20(23)17-8-6-16(2)7-9-17;1-3-16(2)21(23)25-15-7-14-24-19-12-10-18(11-13-19)20(22)17-8-5-4-6-9-17;1-4-19(2,3)18(21)22-16-12-10-15(11-13-16)17(20)14-8-6-5-7-9-14/h4-16,21H,3,17-20H2,1-2H3;4-16,19H,3,17-18H2,1-2H3;5-17H,4H2,1-3H3,(H,26,28);5-12H,4,13-14H2,1-3H3;6-13H,5,14-15H2,1-4H3;4-6,8-13,16H,3,7,14-15H2,1-2H3;5-13H,4H2,1-3H3
InChIKeyHLHJRACLIIVLTM-UHFFFAOYSA-N
MW2625.31 g/mol
LogP35.48
Rot. Bonds58

About 3-(4-benzoylphenoxy)propyl 2-methylbutanoate;(4-benzoylphenyl) 2,2-dimethylbutanoate;N-[4-(4-benzoylphenyl)sulfanylphenyl]-2,2-dimethylbutanamide;2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2-methylbutanoate;2-[4-(4-cyanobenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-methylbenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-phenylbenzoyl)phenoxy]ethyl 2-methylbutanoate

3-(4-benzoylphenoxy)propyl 2-methylbutanoate;(4-benzoylphenyl) 2,2-dimethylbutanoate;N-[4-(4-benzoylphenyl)sulfanylphenyl]-2,2-dimethylbutanamide;2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2-methylbutanoate;2-[4-(4-cyanobenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-methylbenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-phenylbenzoyl)phenoxy]ethyl 2-methylbutanoate (PubChem CID 158513062) has the molecular formula C163H174N2O25S2 and a molecular weight of 2625.31 g/mol. Its IUPAC name is 3-(4-benzoylphenoxy)propyl 2-methylbutanoate;(4-benzoylphenyl) 2,2-dimethylbutanoate;N-[4-(4-benzoylphenyl)sulfanylphenyl]-2,2-dimethylbutanamide;2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2-methylbutanoate;2-[4-(4-cyanobenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-methylbenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-phenylbenzoyl)phenoxy]ethyl 2-methylbutanoate.

Molecular Properties

Compound Name3-(4-benzoylphenoxy)propyl 2-methylbutanoate;(4-benzoylphenyl) 2,2-dimethylbutanoate;N-[4-(4-benzoylphenyl)sulfanylphenyl]-2,2-dimethylbutanamide;2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2-methylbutanoate;2-[4-(4-cyanobenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-methylbenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-phenylbenzoyl)phenoxy]ethyl 2-methylbutanoate
PubChem CID158513062
Molecular FormulaC163H174N2O25S2
Molecular Weight2625.31 g/mol
Exact Mass2623.18
IUPAC Name3-(4-benzoylphenoxy)propyl 2-methylbutanoate;(4-benzoylphenyl) 2,2-dimethylbutanoate;N-[4-(4-benzoylphenyl)sulfanylphenyl]-2,2-dimethylbutanamide;2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2-methylbutanoate;2-[4-(4-cyanobenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-methylbenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-phenylbenzoyl)phenoxy]ethyl 2-methylbutanoate
SMILESCCC(C)(C)C(=O)Nc1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1.CCC(C)(C)C(=O)OCCOc1ccc(C(=O)c2ccc(C#N)cc2)cc1.CCC(C)(C)C(=O)OCCOc1ccc(C(=O)c2ccc(C)cc2)cc1.CCC(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1.CCC(C)C(=O)OCCCOc1ccc(C(=O)c2ccccc2)cc1.CCC(C)C(=O)OCCOCCc1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1.CCC(C)C(=O)OCCOc1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C28H30O4S.C26H26O4.C25H25NO2S.C22H23NO4.C22H26O4.C21H24O4.C19H20O3/c1-3-21(2)28(30)32-20-19-31-18-17-22-9-13-25(14-10-22)33-26-15-11-24(12-16-26)27(29)23-7-5-4-6-8-23;1-3-19(2)26(28)30-18-17-29-24-15-13-23(14-16-24)25(27)22-11-9-21(10-12-22)20-7-5-4-6-8-20;1-4-25(2,3)24(28)26-20-12-16-22(17-13-20)29-21-14-10-19(11-15-21)23(27)18-8-6-5-7-9-18;1-4-22(2,3)21(25)27-14-13-26-19-11-9-18(10-12-19)20(24)17-7-5-16(15-23)6-8-17;1-5-22(3,4)21(24)26-15-14-25-19-12-10-18(11-13-19)20(23)17-8-6-16(2)7-9-17;1-3-16(2)21(23)25-15-7-14-24-19-12-10-18(11-13-19)20(22)17-8-5-4-6-9-17;1-4-19(2,3)18(21)22-16-12-10-15(11-13-16)17(20)14-8-6-5-7-9-14/h4-16,21H,3,17-20H2,1-2H3;4-16,19H,3,17-18H2,1-2H3;5-17H,4H2,1-3H3,(H,26,28);5-12H,4,13-14H2,1-3H3;6-13H,5,14-15H2,1-4H3;4-6,8-13,16H,3,7,14-15H2,1-2H3;5-13H,4H2,1-3H3
InChIKeyHLHJRACLIIVLTM-UHFFFAOYSA-N
XLogP35.48
TPSA376.33 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds58
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002625.31
LogP ≤ 535.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 3-(4-benzoylphenoxy)propyl 2-methylbutanoate;(4-benzoylphenyl) 2,2-dimethylbutanoate;N-[4-(4-benzoylphenyl)sulfanylphenyl]-2,2-dimethylbutanamide;2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2-methylbutanoate;2-[4-(4-cyanobenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-methylbenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-phenylbenzoyl)phenoxy]ethyl 2-methylbutanoate with MolForge

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Related Compounds

2-(4-benzoylphenoxy)ethyl 2,2-dimethylbutanoate;N-[4-(4-benzoylphenyl)sulfanylphenyl]-2,2-dimethylbutanamide;bis(3,3-difluoropropyl 2,2-dimethylbutanoate);2-[4-(4-methoxybenzoyl)phenoxy]ethyl 2-methylbutanoate;3-tris(trimethylsilyloxy)silylpropyl 2,2-dimethylbutanoate
CID 160964021
2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2,2-dimethylbutanoate
CID 59476634
N-[4-(4-benzoylphenyl)sulfanylphenyl]-2,2-dimethylbutanamide
CID 59476635
6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate
CID 58939408
3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate
CID 22976450
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethoxy]anilino]propyl] dihydrogen phosphate
CID 11540052
butyl 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate;2,2-dimethylbutanoic acid
CID 91069379
5-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]butyl] 1-O-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 2-ethyl-2,4-dimethylpentanedioate
CID 59668531
4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
CID 168764558
4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid
CID 171460630
(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
CID 165103149
[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 168747448

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzoylphenoxy)propyl 2-methylbutanoate;(4-benzoylphenyl) 2,2-dimethylbutanoate;N-[4-(4-benzoylphenyl)sulfanylphenyl]-2,2-dimethylbutanamide;2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2-methylbutanoate;2-[4-(4-cyanobenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-methylbenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-phenylbenzoyl)phenoxy]ethyl 2-methylbutanoate?
The IUPAC name of 3-(4-benzoylphenoxy)propyl 2-methylbutanoate;(4-benzoylphenyl) 2,2-dimethylbutanoate;N-[4-(4-benzoylphenyl)sulfanylphenyl]-2,2-dimethylbutanamide;2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2-methylbutanoate;2-[4-(4-cyanobenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-methylbenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-phenylbenzoyl)phenoxy]ethyl 2-methylbutanoate (CID 158513062) is 3-(4-benzoylphenoxy)propyl 2-methylbutanoate;(4-benzoylphenyl) 2,2-dimethylbutanoate;N-[4-(4-benzoylphenyl)sulfanylphenyl]-2,2-dimethylbutanamide;2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2-methylbutanoate;2-[4-(4-cyanobenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-methylbenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-phenylbenzoyl)phenoxy]ethyl 2-methylbutanoate.
What is the SMILES notation for 3-(4-benzoylphenoxy)propyl 2-methylbutanoate;(4-benzoylphenyl) 2,2-dimethylbutanoate;N-[4-(4-benzoylphenyl)sulfanylphenyl]-2,2-dimethylbutanamide;2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2-methylbutanoate;2-[4-(4-cyanobenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-methylbenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-phenylbenzoyl)phenoxy]ethyl 2-methylbutanoate?
The canonical SMILES for 3-(4-benzoylphenoxy)propyl 2-methylbutanoate;(4-benzoylphenyl) 2,2-dimethylbutanoate;N-[4-(4-benzoylphenyl)sulfanylphenyl]-2,2-dimethylbutanamide;2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2-methylbutanoate;2-[4-(4-cyanobenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-methylbenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-phenylbenzoyl)phenoxy]ethyl 2-methylbutanoate is CCC(C)(C)C(=O)Nc1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1.CCC(C)(C)C(=O)OCCOc1ccc(C(=O)c2ccc(C#N)cc2)cc1.CCC(C)(C)C(=O)OCCOc1ccc(C(=O)c2ccc(C)cc2)cc1.CCC(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1.CCC(C)C(=O)OCCCOc1ccc(C(=O)c2ccccc2)cc1.CCC(C)C(=O)OCCOCCc1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1.CCC(C)C(=O)OCCOc1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 3-(4-benzoylphenoxy)propyl 2-methylbutanoate;(4-benzoylphenyl) 2,2-dimethylbutanoate;N-[4-(4-benzoylphenyl)sulfanylphenyl]-2,2-dimethylbutanamide;2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2-methylbutanoate;2-[4-(4-cyanobenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-methylbenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-phenylbenzoyl)phenoxy]ethyl 2-methylbutanoate?
The InChIKey is HLHJRACLIIVLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4S.C26H26O4.C25H25NO2S.C22H23NO4.C22H26O4.C21H24O4.C19H20O3/c1-3-21(2)28(30)32-20-19-31-18-17-22-9-13-25(14-10-22)33-26-15-11-24(12-16-26)27(29)23-7-5-4-6-8-23;1-3-19(2)26(28)30-18-17-29-24-15-13-23(14-16-24)25(27)22-11-9-21(10-12-22)20-7-5-4-6-8-20;1-4-25(2,3)24(28)26-20-12-16-22(17-13-20)29-21-14-10-19(11-15-21)23(27)18-8-6-5-7-9-18;1-4-22(2,3)21(25)27-14-13-26-19-11-9-18(10-12-19)20(24)17-7-5-16(15-23)6-8-17;1-5-22(3,4)21(24)26-15-14-25-19-12-10-18(11-13-19)20(23)17-8-6-16(2)7-9-17;1-3-16(2)21(23)25-15-7-14-24-19-12-10-18(11-13-19)20(22)17-8-5-4-6-9-17;1-4-19(2,3)18(21)22-16-12-10-15(11-13-16)17(20)14-8-6-5-7-9-14/h4-16,21H,3,17-20H2,1-2H3;4-16,19H,3,17-18H2,1-2H3;5-17H,4H2,1-3H3,(H,26,28);5-12H,4,13-14H2,1-3H3;6-13H,5,14-15H2,1-4H3;4-6,8-13,16H,3,7,14-15H2,1-2H3;5-13H,4H2,1-3H3.
What are the key properties of 3-(4-benzoylphenoxy)propyl 2-methylbutanoate;(4-benzoylphenyl) 2,2-dimethylbutanoate;N-[4-(4-benzoylphenyl)sulfanylphenyl]-2,2-dimethylbutanamide;2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2-methylbutanoate;2-[4-(4-cyanobenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-methylbenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-phenylbenzoyl)phenoxy]ethyl 2-methylbutanoate?
3-(4-benzoylphenoxy)propyl 2-methylbutanoate;(4-benzoylphenyl) 2,2-dimethylbutanoate;N-[4-(4-benzoylphenyl)sulfanylphenyl]-2,2-dimethylbutanamide;2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2-methylbutanoate;2-[4-(4-cyanobenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-methylbenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-phenylbenzoyl)phenoxy]ethyl 2-methylbutanoate has a molecular weight of 2625.31 g/mol, XLogP of 35.48, 58 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzoylphenoxy)propyl 2-methylbutanoate;(4-benzoylphenyl) 2,2-dimethylbutanoate;N-[4-(4-benzoylphenyl)sulfanylphenyl]-2,2-dimethylbutanamide;2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2-methylbutanoate;2-[4-(4-cyanobenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-methylbenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-phenylbenzoyl)phenoxy]ethyl 2-methylbutanoate is sourced from PubChem (CID 158513062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).