4-[2-[3-carboxy-5-[5-[[2-[8-[6-[8-[5-[2-[3-carboxy-5-[5-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]octyl]-3-hexyl-2-octylcyclohexyl]octyl]-1-oxo-3H-isoindol-5-yl]oxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid

C124H120N6O31 — CID 123150418

IUPAC4-[2-[3-carboxy-5-[5-[[2-[8-[6-[8-[5-[2-[3-carboxy-5-[5-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]octyl]-3-hexyl-2-octylcyclohexyl]octyl]-1-oxo-3H-isoindol-5-yl]oxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid
SMILESC=CC(=O)OCCOC(=O)c1cc(Oc2ccc3c(c2)C(=O)N(c2cc(C(=O)O)cc(N4C(=O)c5ccc(Oc6ccc7c(c6)CN(CCCCCCCCC6C(CCCCCCCCN8C(=O)c9ccc(Oc%10ccc%11c(c%10)C(=O)N(c%10cc(C(=O)O)cc(N%12C(=O)c%13ccc(Oc%14ccc(C(=O)O)c(C(=O)OCCOC(=O)C=C)c%14)cc%13C%12=O)c%10)C%11=O)cc9C8=O)CCC(CCCCCC)C6CCCCCCCC)C7=O)cc5C4=O)c2)C3=O)ccc1C(=O)O
InChIInChI=1S/C124H120N6O31/c1-5-9-11-13-19-25-31-89-72(29-23-12-10-6-2)33-34-73(30-24-18-14-17-22-28-52-126-109(134)92-44-36-82(64-99(92)110(126)135)159-84-38-46-94-101(66-84)116(141)128(112(94)137)78-58-75(120(146)147)60-80(63-78)130-114(139)96-48-40-86(68-103(96)118(130)143)161-88-42-50-98(122(150)151)105(70-88)124(153)157-56-54-155-107(132)8-4)90(89)32-26-20-15-16-21-27-51-125-71-76-61-81(35-43-91(76)108(125)133)158-83-37-45-93-100(65-83)115(140)127(111(93)136)77-57-74(119(144)145)59-79(62-77)129-113(138)95-47-39-85(67-102(95)117(129)142)160-87-41-49-97(121(148)149)104(69-87)123(152)156-55-53-154-106(131)7-3/h7-8,35-50,57-70,72-73,89-90H,3-6,9-34,51-56,71H2,1-2H3,(H,144,145)(H,146,147)(H,148,149)(H,150,151)
InChIKeyWXRCSHGIMUXOEF-UHFFFAOYSA-N
MW2190.33 g/mol
LogP23.32
Rot. Bonds56

About 4-[2-[3-carboxy-5-[5-[[2-[8-[6-[8-[5-[2-[3-carboxy-5-[5-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]octyl]-3-hexyl-2-octylcyclohexyl]octyl]-1-oxo-3H-isoindol-5-yl]oxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid

4-[2-[3-carboxy-5-[5-[[2-[8-[6-[8-[5-[2-[3-carboxy-5-[5-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]octyl]-3-hexyl-2-octylcyclohexyl]octyl]-1-oxo-3H-isoindol-5-yl]oxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid (PubChem CID 123150418) has the molecular formula C124H120N6O31 and a molecular weight of 2190.33 g/mol. Its IUPAC name is 4-[2-[3-carboxy-5-[5-[[2-[8-[6-[8-[5-[2-[3-carboxy-5-[5-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]octyl]-3-hexyl-2-octylcyclohexyl]octyl]-1-oxo-3H-isoindol-5-yl]oxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name4-[2-[3-carboxy-5-[5-[[2-[8-[6-[8-[5-[2-[3-carboxy-5-[5-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]octyl]-3-hexyl-2-octylcyclohexyl]octyl]-1-oxo-3H-isoindol-5-yl]oxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid
PubChem CID123150418
Molecular FormulaC124H120N6O31
Molecular Weight2190.33 g/mol
Exact Mass2188.80
IUPAC Name4-[2-[3-carboxy-5-[5-[[2-[8-[6-[8-[5-[2-[3-carboxy-5-[5-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]octyl]-3-hexyl-2-octylcyclohexyl]octyl]-1-oxo-3H-isoindol-5-yl]oxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid
SMILESC=CC(=O)OCCOC(=O)c1cc(Oc2ccc3c(c2)C(=O)N(c2cc(C(=O)O)cc(N4C(=O)c5ccc(Oc6ccc7c(c6)CN(CCCCCCCCC6C(CCCCCCCCN8C(=O)c9ccc(Oc%10ccc%11c(c%10)C(=O)N(c%10cc(C(=O)O)cc(N%12C(=O)c%13ccc(Oc%14ccc(C(=O)O)c(C(=O)OCCOC(=O)C=C)c%14)cc%13C%12=O)c%10)C%11=O)cc9C8=O)CCC(CCCCCC)C6CCCCCCCC)C7=O)cc5C4=O)c2)C3=O)ccc1C(=O)O
InChIInChI=1S/C124H120N6O31/c1-5-9-11-13-19-25-31-89-72(29-23-12-10-6-2)33-34-73(30-24-18-14-17-22-28-52-126-109(134)92-44-36-82(64-99(92)110(126)135)159-84-38-46-94-101(66-84)116(141)128(112(94)137)78-58-75(120(146)147)60-80(63-78)130-114(139)96-48-40-86(68-103(96)118(130)143)161-88-42-50-98(122(150)151)105(70-88)124(153)157-56-54-155-107(132)8-4)90(89)32-26-20-15-16-21-27-51-125-71-76-61-81(35-43-91(76)108(125)133)158-83-37-45-93-100(65-83)115(140)127(111(93)136)77-57-74(119(144)145)59-79(62-77)129-113(138)95-47-39-85(67-102(95)117(129)142)160-87-41-49-97(121(148)149)104(69-87)123(152)156-55-53-154-106(131)7-3/h7-8,35-50,57-70,72-73,89-90H,3-6,9-34,51-56,71H2,1-2H3,(H,144,145)(H,146,147)(H,148,149)(H,150,151)
InChIKeyWXRCSHGIMUXOEF-UHFFFAOYSA-N
XLogP23.32
TPSA498.53 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds56
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002190.33
LogP ≤ 523.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

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-[3-carboxy-5-[5-[[2-[8-[6-[8-[5-[2-[3-carboxy-5-[5-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]octyl]-3-hexyl-2-octylcyclohexyl]octyl]-1-oxo-3H-isoindol-5-yl]oxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid with MolForge

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Related Compounds

5-[4-[2-[4-[2-[8-(3-hexyl-2,6-dioctylcyclohexyl)octyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione
CID 164805823
5-[4-[2-[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[8-(4-hexyl-2-nonyl-3-octylcyclohexyl)octyl]isoindole-1,3-dione
CID 168727177
2-(3-methylpentan-3-yl)-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid
CID 90182708
N-[[8-[(2,5-dioxopyrrol-1-yl)methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]-5-[4-[2-[4-[2-[8-[6-[8-[5-[4-[2-[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]octyl]-3-hexyl-2-octylcyclohexyl]octyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-formylbenzamide
CID 168727180
2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate
CID 142663092
2-(2-pentoxyethoxycarbonyl)terephthalic acid
CID 68842974
3-(5-butyl-1,3-dioxoisoindol-2-yl)-5-(7-butyl-4-oxo-1H-2,3-benzoxazin-3-yl)benzoic acid
CID 89026684
pentyl 4-[5-(4-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 3094549
pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3675019
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
4-[2-[4-[5-(4-carboxy-3-ethoxycarbonylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-2-ethoxycarbonylbenzoic acid
CID 163576931
butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
CID 3094522

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-carboxy-5-[5-[[2-[8-[6-[8-[5-[2-[3-carboxy-5-[5-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]octyl]-3-hexyl-2-octylcyclohexyl]octyl]-1-oxo-3H-isoindol-5-yl]oxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid?
The IUPAC name of 4-[2-[3-carboxy-5-[5-[[2-[8-[6-[8-[5-[2-[3-carboxy-5-[5-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]octyl]-3-hexyl-2-octylcyclohexyl]octyl]-1-oxo-3H-isoindol-5-yl]oxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid (CID 123150418) is 4-[2-[3-carboxy-5-[5-[[2-[8-[6-[8-[5-[2-[3-carboxy-5-[5-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]octyl]-3-hexyl-2-octylcyclohexyl]octyl]-1-oxo-3H-isoindol-5-yl]oxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid.
What is the SMILES notation for 4-[2-[3-carboxy-5-[5-[[2-[8-[6-[8-[5-[2-[3-carboxy-5-[5-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]octyl]-3-hexyl-2-octylcyclohexyl]octyl]-1-oxo-3H-isoindol-5-yl]oxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid?
The canonical SMILES for 4-[2-[3-carboxy-5-[5-[[2-[8-[6-[8-[5-[2-[3-carboxy-5-[5-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]octyl]-3-hexyl-2-octylcyclohexyl]octyl]-1-oxo-3H-isoindol-5-yl]oxy]-1,3-dioxoisoindol-2-yl]phenyl]-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(c2cc(C(=O)O)cc(N4C(=O)c5ccc(Oc6ccc7c(c6)CN(CCCCCCCCC6C(CCCCCCCCN8C(=O)c9ccc(Oc%10ccc%11c(c%10)C(=O)N(c%10cc(C(=O)O)cc(N%12C(=O)c%13ccc(Oc%14ccc(C(=O)O)c(C(=O)OCCOC(=O)C=C)c%14)cc%13C%12=O)c%10)C%11=O)cc9C8=O)CCC(CCCCCC)C6CCCCCCCC)C7=O)cc5C4=O)c2)C3=O)ccc1C(=O)O.
What is the InChIKey of 4-[2-[3-carboxy-5-[5-[[2-[8-[6-[8-[5-[2-[3-carboxy-5-[5-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]octyl]-3-hexyl-2-octylcyclohexyl]octyl]-1-oxo-3H-isoindol-5-yl]oxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid?
The InChIKey is WXRCSHGIMUXOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H120N6O31/c1-5-9-11-13-19-25-31-89-72(29-23-12-10-6-2)33-34-73(30-24-18-14-17-22-28-52-126-109(134)92-44-36-82(64-99(92)110(126)135)159-84-38-46-94-101(66-84)116(141)128(112(94)137)78-58-75(120(146)147)60-80(63-78)130-114(139)96-48-40-86(68-103(96)118(130)143)161-88-42-50-98(122(150)151)105(70-88)124(153)157-56-54-155-107(132)8-4)90(89)32-26-20-15-16-21-27-51-125-71-76-61-81(35-43-91(76)108(125)133)158-83-37-45-93-100(65-83)115(140)127(111(93)136)77-57-74(119(144)145)59-79(62-77)129-113(138)95-47-39-85(67-102(95)117(129)142)160-87-41-49-97(121(148)149)104(69-87)123(152)156-55-53-154-106(131)7-3/h7-8,35-50,57-70,72-73,89-90H,3-6,9-34,51-56,71H2,1-2H3,(H,144,145)(H,146,147)(H,148,149)(H,150,151).
What are the key properties of 4-[2-[3-carboxy-5-[5-[[2-[8-[6-[8-[5-[2-[3-carboxy-5-[5-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]octyl]-3-hexyl-2-octylcyclohexyl]octyl]-1-oxo-3H-isoindol-5-yl]oxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid?
4-[2-[3-carboxy-5-[5-[[2-[8-[6-[8-[5-[2-[3-carboxy-5-[5-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]octyl]-3-hexyl-2-octylcyclohexyl]octyl]-1-oxo-3H-isoindol-5-yl]oxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid has a molecular weight of 2190.33 g/mol, XLogP of 23.32, 56 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-carboxy-5-[5-[[2-[8-[6-[8-[5-[2-[3-carboxy-5-[5-[4-carboxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]octyl]-3-hexyl-2-octylcyclohexyl]octyl]-1-oxo-3H-isoindol-5-yl]oxy]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid is sourced from PubChem (CID 123150418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).