6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate

C44H46O12S2 — CID 11542411

IUPAC6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
SMILESCC(=O)OC/C(=C(\C(=O)OCCCCCCOC(=O)/C(=C(\COC(C)=O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C44H46O12S2/c1-31(45)55-29-39(33-19-23-37(24-20-33)57(3,49)50)41(35-15-9-7-10-16-35)43(47)53-27-13-5-6-14-28-54-44(48)42(36-17-11-8-12-18-36)40(30-56-32(2)46)34-21-25-38(26-22-34)58(4,51)52/h7-12,15-26H,5-6,13-14,27-30H2,1-4H3/b41-39+,42-40+
InChIKeyNGXZJQGOZQHVLR-LMXNTIJMSA-N
MW830.97 g/mol
LogP6.79
Rot. Bonds19

About 6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate

6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate (PubChem CID 11542411) has the molecular formula C44H46O12S2 and a molecular weight of 830.97 g/mol. Its IUPAC name is 6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate.

Molecular Properties

Compound Name6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
PubChem CID11542411
Molecular FormulaC44H46O12S2
Molecular Weight830.97 g/mol
Exact Mass830.24
IUPAC Name6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
SMILESCC(=O)OC/C(=C(\C(=O)OCCCCCCOC(=O)/C(=C(\COC(C)=O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C44H46O12S2/c1-31(45)55-29-39(33-19-23-37(24-20-33)57(3,49)50)41(35-15-9-7-10-16-35)43(47)53-27-13-5-6-14-28-54-44(48)42(36-17-11-8-12-18-36)40(30-56-32(2)46)34-21-25-38(26-22-34)58(4,51)52/h7-12,15-26H,5-6,13-14,27-30H2,1-4H3/b41-39+,42-40+
InChIKeyNGXZJQGOZQHVLR-LMXNTIJMSA-N
XLogP6.79
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.97
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 159788565
5,6-dinitrooxyhexyl 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 72804120
[(5R)-5,6-dinitrooxyhexyl] 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 91028318
4-[4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid
CID 68659315
3-nitrooxypropyl (Z)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 58787780
(Z)-4-acetyloxy-3-[4-(chloromethylsulfonyl)phenyl]-2-phenylbut-2-enoic acid
CID 11675901
4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid
CID 54318764
ethyl (Z)-3-amino-3-(4-methylsulfonylphenyl)-2-phenylprop-2-enoate
CID 142816161
[4-hydroxy-2-(4-methylsulfonylphenyl)-3-phenylbut-2-enyl] 6-nitrooxyhexyl carbonate
CID 69411961
[4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] 3-(nitrooxymethyl)benzoate
CID 69411387
[2-(4-fluorophenyl)-4-hydroxy-3-(4-methylsulfonylphenyl)but-2-enyl] acetate
CID 68819930
[3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate
CID 73462508

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate?
The IUPAC name of 6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate (CID 11542411) is 6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate.
What is the SMILES notation for 6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate?
The canonical SMILES for 6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate is CC(=O)OC/C(=C(\C(=O)OCCCCCCOC(=O)/C(=C(\COC(C)=O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1)c1ccccc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate?
The InChIKey is NGXZJQGOZQHVLR-LMXNTIJMSA-N. The full InChI is InChI=1S/C44H46O12S2/c1-31(45)55-29-39(33-19-23-37(24-20-33)57(3,49)50)41(35-15-9-7-10-16-35)43(47)53-27-13-5-6-14-28-54-44(48)42(36-17-11-8-12-18-36)40(30-56-32(2)46)34-21-25-38(26-22-34)58(4,51)52/h7-12,15-26H,5-6,13-14,27-30H2,1-4H3/b41-39+,42-40+.
What are the key properties of 6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate?
6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate has a molecular weight of 830.97 g/mol, XLogP of 6.79, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate is sourced from PubChem (CID 11542411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).