4-[2-(2-carboxyethyl)-3-[6-(3,5-dimethylphenoxy)hexyl]phenoxy]butanoic acid;ethyl 4-[3-(6-bromohexyl)-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(3-iodo-5-methylphenoxy)hexyl]phenoxy]butanoate;1-iodo-3-methoxy-5-methylbenzene;1-iodo-3-methoxy-5-nitrobenzene;3-iodo-5-methylphenol;1-methoxy-3,5-dinitrobenzene;3-methoxy-5-methylaniline;1-methoxy-3-methyl-5-nitrobenzene;3-methoxy-5-nitroaniline;methylboronic acid

C134H178B2BrI4N7O38 — CID 158334032

IUPAC4-[2-(2-carboxyethyl)-3-[6-(3,5-dimethylphenoxy)hexyl]phenoxy]butanoic acid;ethyl 4-[3-(6-bromohexyl)-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(3-iodo-5-methylphenoxy)hexyl]phenoxy]butanoate;1-iodo-3-methoxy-5-methylbenzene;1-iodo-3-methoxy-5-nitrobenzene;3-iodo-5-methylphenol;1-methoxy-3,5-dinitrobenzene;3-methoxy-5-methylaniline;1-methoxy-3-methyl-5-nitrobenzene;3-methoxy-5-nitroaniline;methylboronic acid
SMILESCB(O)O.CB(O)O.CCOC(=O)CCCOc1cccc(CCCCCCBr)c1CCC(=O)OCC.CCOC(=O)CCCOc1cccc(CCCCCCOc2cc(C)cc(I)c2)c1CCC(=O)OCC.COc1cc(C)cc(I)c1.COc1cc(C)cc(N)c1.COc1cc(C)cc([N+](=O)[O-])c1.COc1cc(I)cc([N+](=O)[O-])c1.COc1cc(N)cc([N+](=O)[O-])c1.COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.Cc1cc(C)cc(OCCCCCCc2cccc(OCCCC(=O)O)c2CCC(=O)O)c1.Cc1cc(O)cc(I)c1
InChIInChI=1S/C30H41IO6.C27H36O6.C23H35BrO5.C8H9IO.C8H9NO3.C8H11NO.C7H6INO3.C7H7IO.C7H6N2O5.C7H8N2O3.2CH5BO2/c1-4-34-29(32)15-11-19-37-28-14-10-13-24(27(28)16-17-30(33)35-5-2)12-8-6-7-9-18-36-26-21-23(3)20-25(31)22-26;1-20-17-21(2)19-23(18-20)32-15-6-4-3-5-9-22-10-7-11-25(24(22)13-14-27(30)31)33-16-8-12-26(28)29;1-3-27-22(25)14-10-18-29-21-13-9-12-19(11-7-5-6-8-17-24)20(21)15-16-23(26)28-4-2;1-6-3-7(9)5-8(4-6)10-2;1-6-3-7(9(10)11)5-8(4-6)12-2;1-6-3-7(9)5-8(4-6)10-2;1-12-7-3-5(8)2-6(4-7)9(10)11;1-5-2-6(8)4-7(9)3-5;1-14-7-3-5(8(10)11)2-6(4-7)9(12)13;1-12-7-3-5(8)2-6(4-7)9(10)11;2*1-2(3)4/h10,13-14,20-22H,4-9,11-12,15-19H2,1-3H3;7,10-11,17-19H,3-6,8-9,12-16H2,1-2H3,(H,28,29)(H,30,31);9,12-13H,3-8,10-11,14-18H2,1-2H3;3-5H,1-2H3;3-5H,1-2H3;3-5H,9H2,1-2H3;2-4H,1H3;2-4,9H,1H3;2-4H,1H3;2-4H,8H2,1H3;2*3-4H,1H3
InChIKeyGQJAXKSIGRHROG-UHFFFAOYSA-N
MW3104.05 g/mol
LogP29.64
Rot. Bonds61

About 4-[2-(2-carboxyethyl)-3-[6-(3,5-dimethylphenoxy)hexyl]phenoxy]butanoic acid;ethyl 4-[3-(6-bromohexyl)-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(3-iodo-5-methylphenoxy)hexyl]phenoxy]butanoate;1-iodo-3-methoxy-5-methylbenzene;1-iodo-3-methoxy-5-nitrobenzene;3-iodo-5-methylphenol;1-methoxy-3,5-dinitrobenzene;3-methoxy-5-methylaniline;1-methoxy-3-methyl-5-nitrobenzene;3-methoxy-5-nitroaniline;methylboronic acid

4-[2-(2-carboxyethyl)-3-[6-(3,5-dimethylphenoxy)hexyl]phenoxy]butanoic acid;ethyl 4-[3-(6-bromohexyl)-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(3-iodo-5-methylphenoxy)hexyl]phenoxy]butanoate;1-iodo-3-methoxy-5-methylbenzene;1-iodo-3-methoxy-5-nitrobenzene;3-iodo-5-methylphenol;1-methoxy-3,5-dinitrobenzene;3-methoxy-5-methylaniline;1-methoxy-3-methyl-5-nitrobenzene;3-methoxy-5-nitroaniline;methylboronic acid (PubChem CID 158334032) has the molecular formula C134H178B2BrI4N7O38 and a molecular weight of 3104.05 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-3-[6-(3,5-dimethylphenoxy)hexyl]phenoxy]butanoic acid;ethyl 4-[3-(6-bromohexyl)-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(3-iodo-5-methylphenoxy)hexyl]phenoxy]butanoate;1-iodo-3-methoxy-5-methylbenzene;1-iodo-3-methoxy-5-nitrobenzene;3-iodo-5-methylphenol;1-methoxy-3,5-dinitrobenzene;3-methoxy-5-methylaniline;1-methoxy-3-methyl-5-nitrobenzene;3-methoxy-5-nitroaniline;methylboronic acid.

Molecular Properties

Compound Name4-[2-(2-carboxyethyl)-3-[6-(3,5-dimethylphenoxy)hexyl]phenoxy]butanoic acid;ethyl 4-[3-(6-bromohexyl)-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(3-iodo-5-methylphenoxy)hexyl]phenoxy]butanoate;1-iodo-3-methoxy-5-methylbenzene;1-iodo-3-methoxy-5-nitrobenzene;3-iodo-5-methylphenol;1-methoxy-3,5-dinitrobenzene;3-methoxy-5-methylaniline;1-methoxy-3-methyl-5-nitrobenzene;3-methoxy-5-nitroaniline;methylboronic acid
PubChem CID158334032
Molecular FormulaC134H178B2BrI4N7O38
Molecular Weight3104.05 g/mol
Exact Mass3101.78
IUPAC Name4-[2-(2-carboxyethyl)-3-[6-(3,5-dimethylphenoxy)hexyl]phenoxy]butanoic acid;ethyl 4-[3-(6-bromohexyl)-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(3-iodo-5-methylphenoxy)hexyl]phenoxy]butanoate;1-iodo-3-methoxy-5-methylbenzene;1-iodo-3-methoxy-5-nitrobenzene;3-iodo-5-methylphenol;1-methoxy-3,5-dinitrobenzene;3-methoxy-5-methylaniline;1-methoxy-3-methyl-5-nitrobenzene;3-methoxy-5-nitroaniline;methylboronic acid
SMILESCB(O)O.CB(O)O.CCOC(=O)CCCOc1cccc(CCCCCCBr)c1CCC(=O)OCC.CCOC(=O)CCCOc1cccc(CCCCCCOc2cc(C)cc(I)c2)c1CCC(=O)OCC.COc1cc(C)cc(I)c1.COc1cc(C)cc(N)c1.COc1cc(C)cc([N+](=O)[O-])c1.COc1cc(I)cc([N+](=O)[O-])c1.COc1cc(N)cc([N+](=O)[O-])c1.COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.Cc1cc(C)cc(OCCCCCCc2cccc(OCCCC(=O)O)c2CCC(=O)O)c1.Cc1cc(O)cc(I)c1
InChIInChI=1S/C30H41IO6.C27H36O6.C23H35BrO5.C8H9IO.C8H9NO3.C8H11NO.C7H6INO3.C7H7IO.C7H6N2O5.C7H8N2O3.2CH5BO2/c1-4-34-29(32)15-11-19-37-28-14-10-13-24(27(28)16-17-30(33)35-5-2)12-8-6-7-9-18-36-26-21-23(3)20-25(31)22-26;1-20-17-21(2)19-23(18-20)32-15-6-4-3-5-9-22-10-7-11-25(24(22)13-14-27(30)31)33-16-8-12-26(28)29;1-3-27-22(25)14-10-18-29-21-13-9-12-19(11-7-5-6-8-17-24)20(21)15-16-23(26)28-4-2;1-6-3-7(9)5-8(4-6)10-2;1-6-3-7(9(10)11)5-8(4-6)12-2;1-6-3-7(9)5-8(4-6)10-2;1-12-7-3-5(8)2-6(4-7)9(10)11;1-5-2-6(8)4-7(9)3-5;1-14-7-3-5(8(10)11)2-6(4-7)9(12)13;1-12-7-3-5(8)2-6(4-7)9(10)11;2*1-2(3)4/h10,13-14,20-22H,4-9,11-12,15-19H2,1-3H3;7,10-11,17-19H,3-6,8-9,12-16H2,1-2H3,(H,28,29)(H,30,31);9,12-13H,3-8,10-11,14-18H2,1-2H3;3-5H,1-2H3;3-5H,1-2H3;3-5H,9H2,1-2H3;2-4H,1H3;2-4,9H,1H3;2-4H,1H3;2-4H,8H2,1H3;2*3-4H,1H3
InChIKeyGQJAXKSIGRHROG-UHFFFAOYSA-N
XLogP29.64
TPSA650.22 Ų
H-Bond Donors9
H-Bond Acceptors38
Rotatable Bonds61
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003104.05
LogP ≤ 529.64
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[2-(2-carboxyethyl)-3-[6-(3,5-dimethylphenoxy)hexyl]phenoxy]butanoic acid;ethyl 4-[3-(6-bromohexyl)-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(3-iodo-5-methylphenoxy)hexyl]phenoxy]butanoate;1-iodo-3-methoxy-5-methylbenzene;1-iodo-3-methoxy-5-nitrobenzene;3-iodo-5-methylphenol;1-methoxy-3,5-dinitrobenzene;3-methoxy-5-methylaniline;1-methoxy-3-methyl-5-nitrobenzene;3-methoxy-5-nitroaniline;methylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-(3,5-dimethylphenoxy)hexyl]phenoxy]butanoic acid;ethyl 4-[3-(6-bromohexyl)-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(3-iodo-5-methylphenoxy)hexyl]phenoxy]butanoate;1-iodo-3-methoxy-5-methylbenzene;1-iodo-3-methoxy-5-nitrobenzene;3-iodo-5-methylphenol;1-methoxy-3,5-dinitrobenzene;3-methoxy-5-methylaniline;1-methoxy-3-methyl-5-nitrobenzene;3-methoxy-5-nitroaniline;methylboronic acid?
The IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-(3,5-dimethylphenoxy)hexyl]phenoxy]butanoic acid;ethyl 4-[3-(6-bromohexyl)-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(3-iodo-5-methylphenoxy)hexyl]phenoxy]butanoate;1-iodo-3-methoxy-5-methylbenzene;1-iodo-3-methoxy-5-nitrobenzene;3-iodo-5-methylphenol;1-methoxy-3,5-dinitrobenzene;3-methoxy-5-methylaniline;1-methoxy-3-methyl-5-nitrobenzene;3-methoxy-5-nitroaniline;methylboronic acid (CID 158334032) is 4-[2-(2-carboxyethyl)-3-[6-(3,5-dimethylphenoxy)hexyl]phenoxy]butanoic acid;ethyl 4-[3-(6-bromohexyl)-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(3-iodo-5-methylphenoxy)hexyl]phenoxy]butanoate;1-iodo-3-methoxy-5-methylbenzene;1-iodo-3-methoxy-5-nitrobenzene;3-iodo-5-methylphenol;1-methoxy-3,5-dinitrobenzene;3-methoxy-5-methylaniline;1-methoxy-3-methyl-5-nitrobenzene;3-methoxy-5-nitroaniline;methylboronic acid.
What is the SMILES notation for 4-[2-(2-carboxyethyl)-3-[6-(3,5-dimethylphenoxy)hexyl]phenoxy]butanoic acid;ethyl 4-[3-(6-bromohexyl)-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(3-iodo-5-methylphenoxy)hexyl]phenoxy]butanoate;1-iodo-3-methoxy-5-methylbenzene;1-iodo-3-methoxy-5-nitrobenzene;3-iodo-5-methylphenol;1-methoxy-3,5-dinitrobenzene;3-methoxy-5-methylaniline;1-methoxy-3-methyl-5-nitrobenzene;3-methoxy-5-nitroaniline;methylboronic acid?
The canonical SMILES for 4-[2-(2-carboxyethyl)-3-[6-(3,5-dimethylphenoxy)hexyl]phenoxy]butanoic acid;ethyl 4-[3-(6-bromohexyl)-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(3-iodo-5-methylphenoxy)hexyl]phenoxy]butanoate;1-iodo-3-methoxy-5-methylbenzene;1-iodo-3-methoxy-5-nitrobenzene;3-iodo-5-methylphenol;1-methoxy-3,5-dinitrobenzene;3-methoxy-5-methylaniline;1-methoxy-3-methyl-5-nitrobenzene;3-methoxy-5-nitroaniline;methylboronic acid is CB(O)O.CB(O)O.CCOC(=O)CCCOc1cccc(CCCCCCBr)c1CCC(=O)OCC.CCOC(=O)CCCOc1cccc(CCCCCCOc2cc(C)cc(I)c2)c1CCC(=O)OCC.COc1cc(C)cc(I)c1.COc1cc(C)cc(N)c1.COc1cc(C)cc([N+](=O)[O-])c1.COc1cc(I)cc([N+](=O)[O-])c1.COc1cc(N)cc([N+](=O)[O-])c1.COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.Cc1cc(C)cc(OCCCCCCc2cccc(OCCCC(=O)O)c2CCC(=O)O)c1.Cc1cc(O)cc(I)c1.
What is the InChIKey of 4-[2-(2-carboxyethyl)-3-[6-(3,5-dimethylphenoxy)hexyl]phenoxy]butanoic acid;ethyl 4-[3-(6-bromohexyl)-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(3-iodo-5-methylphenoxy)hexyl]phenoxy]butanoate;1-iodo-3-methoxy-5-methylbenzene;1-iodo-3-methoxy-5-nitrobenzene;3-iodo-5-methylphenol;1-methoxy-3,5-dinitrobenzene;3-methoxy-5-methylaniline;1-methoxy-3-methyl-5-nitrobenzene;3-methoxy-5-nitroaniline;methylboronic acid?
The InChIKey is GQJAXKSIGRHROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41IO6.C27H36O6.C23H35BrO5.C8H9IO.C8H9NO3.C8H11NO.C7H6INO3.C7H7IO.C7H6N2O5.C7H8N2O3.2CH5BO2/c1-4-34-29(32)15-11-19-37-28-14-10-13-24(27(28)16-17-30(33)35-5-2)12-8-6-7-9-18-36-26-21-23(3)20-25(31)22-26;1-20-17-21(2)19-23(18-20)32-15-6-4-3-5-9-22-10-7-11-25(24(22)13-14-27(30)31)33-16-8-12-26(28)29;1-3-27-22(25)14-10-18-29-21-13-9-12-19(11-7-5-6-8-17-24)20(21)15-16-23(26)28-4-2;1-6-3-7(9)5-8(4-6)10-2;1-6-3-7(9(10)11)5-8(4-6)12-2;1-6-3-7(9)5-8(4-6)10-2;1-12-7-3-5(8)2-6(4-7)9(10)11;1-5-2-6(8)4-7(9)3-5;1-14-7-3-5(8(10)11)2-6(4-7)9(12)13;1-12-7-3-5(8)2-6(4-7)9(10)11;2*1-2(3)4/h10,13-14,20-22H,4-9,11-12,15-19H2,1-3H3;7,10-11,17-19H,3-6,8-9,12-16H2,1-2H3,(H,28,29)(H,30,31);9,12-13H,3-8,10-11,14-18H2,1-2H3;3-5H,1-2H3;3-5H,1-2H3;3-5H,9H2,1-2H3;2-4H,1H3;2-4,9H,1H3;2-4H,1H3;2-4H,8H2,1H3;2*3-4H,1H3.
What are the key properties of 4-[2-(2-carboxyethyl)-3-[6-(3,5-dimethylphenoxy)hexyl]phenoxy]butanoic acid;ethyl 4-[3-(6-bromohexyl)-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(3-iodo-5-methylphenoxy)hexyl]phenoxy]butanoate;1-iodo-3-methoxy-5-methylbenzene;1-iodo-3-methoxy-5-nitrobenzene;3-iodo-5-methylphenol;1-methoxy-3,5-dinitrobenzene;3-methoxy-5-methylaniline;1-methoxy-3-methyl-5-nitrobenzene;3-methoxy-5-nitroaniline;methylboronic acid?
4-[2-(2-carboxyethyl)-3-[6-(3,5-dimethylphenoxy)hexyl]phenoxy]butanoic acid;ethyl 4-[3-(6-bromohexyl)-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(3-iodo-5-methylphenoxy)hexyl]phenoxy]butanoate;1-iodo-3-methoxy-5-methylbenzene;1-iodo-3-methoxy-5-nitrobenzene;3-iodo-5-methylphenol;1-methoxy-3,5-dinitrobenzene;3-methoxy-5-methylaniline;1-methoxy-3-methyl-5-nitrobenzene;3-methoxy-5-nitroaniline;methylboronic acid has a molecular weight of 3104.05 g/mol, XLogP of 29.64, 61 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-carboxyethyl)-3-[6-(3,5-dimethylphenoxy)hexyl]phenoxy]butanoic acid;ethyl 4-[3-(6-bromohexyl)-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(3-iodo-5-methylphenoxy)hexyl]phenoxy]butanoate;1-iodo-3-methoxy-5-methylbenzene;1-iodo-3-methoxy-5-nitrobenzene;3-iodo-5-methylphenol;1-methoxy-3,5-dinitrobenzene;3-methoxy-5-methylaniline;1-methoxy-3-methyl-5-nitrobenzene;3-methoxy-5-nitroaniline;methylboronic acid is sourced from PubChem (CID 158334032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).