5-[2-[6-[5-[2-[6-[5-[4-(1-hydroxyethenyl)-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid

C77H72N4O22 — CID 118545023

IUPAC5-[2-[6-[5-[2-[6-[5-[4-(1-hydroxyethenyl)-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid
SMILESC=CC(=O)OCCOC(=O)c1cc(Oc2ccc3c(c2)C(=O)N(CCC(C)CC(C)(C)CN2C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(CCC(C)CC(C)(C)CN5C(=O)c7ccc(Oc8ccc(C(=O)OCCOC(=O)C=C)c(C(=O)O)c8)cc7C5=O)C6=O)cc4C2=O)C3=O)ccc1C(=C)O
InChIInChI=1S/C77H72N4O22/c1-10-63(83)97-28-30-99-74(95)56-23-17-49(36-61(56)73(93)94)102-48-16-22-55-60(35-48)72(92)81(68(55)88)41-77(8,9)39-42(3)24-26-78-65(85)52-19-13-45(32-57(52)69(78)89)101-47-15-21-54-59(34-47)71(91)80(67(54)87)40-76(6,7)38-43(4)25-27-79-66(86)53-20-14-46(33-58(53)70(79)90)103-50-12-18-51(44(5)82)62(37-50)75(96)100-31-29-98-64(84)11-2/h10-23,32-37,42-43,82H,1-2,5,24-31,38-41H2,3-4,6-9H3,(H,93,94)
InChIKeyTZGOKGTXGHYTFW-UHFFFAOYSA-N
MW1405.43 g/mol
LogP11.73
Rot. Bonds32

About 5-[2-[6-[5-[2-[6-[5-[4-(1-hydroxyethenyl)-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid

5-[2-[6-[5-[2-[6-[5-[4-(1-hydroxyethenyl)-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid (PubChem CID 118545023) has the molecular formula C77H72N4O22 and a molecular weight of 1405.43 g/mol. Its IUPAC name is 5-[2-[6-[5-[2-[6-[5-[4-(1-hydroxyethenyl)-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name5-[2-[6-[5-[2-[6-[5-[4-(1-hydroxyethenyl)-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid
PubChem CID118545023
Molecular FormulaC77H72N4O22
Molecular Weight1405.43 g/mol
Exact Mass1404.46
IUPAC Name5-[2-[6-[5-[2-[6-[5-[4-(1-hydroxyethenyl)-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid
SMILESC=CC(=O)OCCOC(=O)c1cc(Oc2ccc3c(c2)C(=O)N(CCC(C)CC(C)(C)CN2C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(CCC(C)CC(C)(C)CN5C(=O)c7ccc(Oc8ccc(C(=O)OCCOC(=O)C=C)c(C(=O)O)c8)cc7C5=O)C6=O)cc4C2=O)C3=O)ccc1C(=C)O
InChIInChI=1S/C77H72N4O22/c1-10-63(83)97-28-30-99-74(95)56-23-17-49(36-61(56)73(93)94)102-48-16-22-55-60(35-48)72(92)81(68(55)88)41-77(8,9)39-42(3)24-26-78-65(85)52-19-13-45(32-57(52)69(78)89)101-47-15-21-54-59(34-47)71(91)80(67(54)87)40-76(6,7)38-43(4)25-27-79-66(86)53-20-14-46(33-58(53)70(79)90)103-50-12-18-51(44(5)82)62(37-50)75(96)100-31-29-98-64(84)11-2/h10-23,32-37,42-43,82H,1-2,5,24-31,38-41H2,3-4,6-9H3,(H,93,94)
InChIKeyTZGOKGTXGHYTFW-UHFFFAOYSA-N
XLogP11.73
TPSA339.94 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds32
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.43
LogP ≤ 511.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[2-[6-[5-[2-[6-[5-[4-(1-hydroxyethenyl)-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-[5-[2-[6-[5-[4-(1-hydroxyethenyl)-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid?
The IUPAC name of 5-[2-[6-[5-[2-[6-[5-[4-(1-hydroxyethenyl)-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid (CID 118545023) is 5-[2-[6-[5-[2-[6-[5-[4-(1-hydroxyethenyl)-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid.
What is the SMILES notation for 5-[2-[6-[5-[2-[6-[5-[4-(1-hydroxyethenyl)-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid?
The canonical SMILES for 5-[2-[6-[5-[2-[6-[5-[4-(1-hydroxyethenyl)-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid is C=CC(=O)OCCOC(=O)c1cc(Oc2ccc3c(c2)C(=O)N(CCC(C)CC(C)(C)CN2C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(CCC(C)CC(C)(C)CN5C(=O)c7ccc(Oc8ccc(C(=O)OCCOC(=O)C=C)c(C(=O)O)c8)cc7C5=O)C6=O)cc4C2=O)C3=O)ccc1C(=C)O.
What is the InChIKey of 5-[2-[6-[5-[2-[6-[5-[4-(1-hydroxyethenyl)-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid?
The InChIKey is TZGOKGTXGHYTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H72N4O22/c1-10-63(83)97-28-30-99-74(95)56-23-17-49(36-61(56)73(93)94)102-48-16-22-55-60(35-48)72(92)81(68(55)88)41-77(8,9)39-42(3)24-26-78-65(85)52-19-13-45(32-57(52)69(78)89)101-47-15-21-54-59(34-47)71(91)80(67(54)87)40-76(6,7)38-43(4)25-27-79-66(86)53-20-14-46(33-58(53)70(79)90)103-50-12-18-51(44(5)82)62(37-50)75(96)100-31-29-98-64(84)11-2/h10-23,32-37,42-43,82H,1-2,5,24-31,38-41H2,3-4,6-9H3,(H,93,94).
What are the key properties of 5-[2-[6-[5-[2-[6-[5-[4-(1-hydroxyethenyl)-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid?
5-[2-[6-[5-[2-[6-[5-[4-(1-hydroxyethenyl)-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid has a molecular weight of 1405.43 g/mol, XLogP of 11.73, 32 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-[5-[2-[6-[5-[4-(1-hydroxyethenyl)-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid is sourced from PubChem (CID 118545023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).