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

C76H70N4O23 — CID 90182697

IUPAC4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid
SMILESC=CC(=O)OCCOC(=O)c1ccc(Oc2ccc3c(c2)C(=O)N(CC(C)(C)CC(C)CCN2C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(CC(C)(C)CC(C)CCN5C(=O)c7ccc(Oc8ccc(C(=O)O)c(C(=O)OCCOC(=O)C=C)c8)cc7C5=O)C6=O)cc4C2=O)C3=O)cc1C(=O)O
InChIInChI=1S/C76H70N4O23/c1-9-61(81)97-27-29-99-73(95)54-22-16-47(35-59(54)72(93)94)102-46-14-20-52-58(34-46)70(90)80(66(52)86)40-76(7,8)38-41(3)23-25-77-63(83)49-17-11-43(31-55(49)67(77)87)101-45-13-19-51-57(33-45)69(89)79(65(51)85)39-75(5,6)37-42(4)24-26-78-64(84)50-18-12-44(32-56(50)68(78)88)103-48-15-21-53(71(91)92)60(36-48)74(96)100-30-28-98-62(82)10-2/h9-22,31-36,41-42H,1-2,23-30,37-40H2,3-8H3,(H,91,92)(H,93,94)
InChIKeyRTDXKLMUDCJUHK-UHFFFAOYSA-N
MW1407.40 g/mol
LogP10.90
Rot. Bonds32

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

4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid (PubChem CID 90182697) has the molecular formula C76H70N4O23 and a molecular weight of 1407.40 g/mol. Its IUPAC name is 4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid
PubChem CID90182697
Molecular FormulaC76H70N4O23
Molecular Weight1407.40 g/mol
Exact Mass1406.44
IUPAC Name4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid
SMILESC=CC(=O)OCCOC(=O)c1ccc(Oc2ccc3c(c2)C(=O)N(CC(C)(C)CC(C)CCN2C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(CC(C)(C)CC(C)CCN5C(=O)c7ccc(Oc8ccc(C(=O)O)c(C(=O)OCCOC(=O)C=C)c8)cc7C5=O)C6=O)cc4C2=O)C3=O)cc1C(=O)O
InChIInChI=1S/C76H70N4O23/c1-9-61(81)97-27-29-99-73(95)54-22-16-47(35-59(54)72(93)94)102-46-14-20-52-58(34-46)70(90)80(66(52)86)40-76(7,8)38-41(3)23-25-77-63(83)49-17-11-43(31-55(49)67(77)87)101-45-13-19-51-57(33-45)69(89)79(65(51)85)39-75(5,6)37-42(4)24-26-78-64(84)50-18-12-44(32-56(50)68(78)88)103-48-15-21-53(71(91)92)60(36-48)74(96)100-30-28-98-62(82)10-2/h9-22,31-36,41-42H,1-2,23-30,37-40H2,3-8H3,(H,91,92)(H,93,94)
InChIKeyRTDXKLMUDCJUHK-UHFFFAOYSA-N
XLogP10.90
TPSA357.01 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds32
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001407.40
LogP ≤ 510.90
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-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 4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid?
The IUPAC name of 4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid (CID 90182697) is 4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid.
What is the SMILES notation for 4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid?
The canonical SMILES for 4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid is C=CC(=O)OCCOC(=O)c1ccc(Oc2ccc3c(c2)C(=O)N(CC(C)(C)CC(C)CCN2C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(CC(C)(C)CC(C)CCN5C(=O)c7ccc(Oc8ccc(C(=O)O)c(C(=O)OCCOC(=O)C=C)c8)cc7C5=O)C6=O)cc4C2=O)C3=O)cc1C(=O)O.
What is the InChIKey of 4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid?
The InChIKey is RTDXKLMUDCJUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H70N4O23/c1-9-61(81)97-27-29-99-73(95)54-22-16-47(35-59(54)72(93)94)102-46-14-20-52-58(34-46)70(90)80(66(52)86)40-76(7,8)38-41(3)23-25-77-63(83)49-17-11-43(31-55(49)67(77)87)101-45-13-19-51-57(33-45)69(89)79(65(51)85)39-75(5,6)37-42(4)24-26-78-64(84)50-18-12-44(32-56(50)68(78)88)103-48-15-21-53(71(91)92)60(36-48)74(96)100-30-28-98-62(82)10-2/h9-22,31-36,41-42H,1-2,23-30,37-40H2,3-8H3,(H,91,92)(H,93,94).
What are the key properties of 4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid?
4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid has a molecular weight of 1407.40 g/mol, XLogP of 10.90, 32 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[5-[2-[6-[5-[3-carboxy-4-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-3,5,5-trimethylhexyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid is sourced from PubChem (CID 90182697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).