[4-[1-[1-(4-heptanoyloxyphenyl)-4-[2-(4-heptanoyloxyphenyl)propyl]-2,5-dioxopyrrolidin-3-yl]-3-[4-methyl-2,5-dioxo-1-[4-[4-[(2-oxochromen-7-yl)oxymethoxy]benzoyl]oxyphenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 4-[(2-oxochromen-7-yl)oxymethoxy]benzoate

C87H82N2O20 — CID 59211345

IUPAC[4-[1-[1-(4-heptanoyloxyphenyl)-4-[2-(4-heptanoyloxyphenyl)propyl]-2,5-dioxopyrrolidin-3-yl]-3-[4-methyl-2,5-dioxo-1-[4-[4-[(2-oxochromen-7-yl)oxymethoxy]benzoyl]oxyphenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 4-[(2-oxochromen-7-yl)oxymethoxy]benzoate
SMILESCCCCCCC(=O)Oc1ccc(C(C)CC2C(=O)N(c3ccc(OC(=O)CCCCCC)cc3)C(=O)C2CC(CC2C(=O)N(c3ccc(OC(=O)c4ccc(OCOc5ccc6ccc(=O)oc6c5)cc4)cc3)C(=O)C2C)c2ccc(OC(=O)c3ccc(OCOc4ccc5ccc(=O)oc5c4)cc3)cc2)cc1
InChIInChI=1S/C87H82N2O20/c1-5-7-9-11-13-78(90)104-67-35-15-56(16-36-67)54(3)47-74-75(85(97)89(84(74)96)64-27-41-68(42-28-64)105-79(91)14-12-10-8-6-2)49-62(57-17-37-69(38-18-57)106-86(98)60-21-31-65(32-22-60)100-52-102-71-39-19-58-25-45-80(92)108-76(58)50-71)48-73-55(4)82(94)88(83(73)95)63-29-43-70(44-30-63)107-87(99)61-23-33-66(34-24-61)101-53-103-72-40-20-59-26-46-81(93)109-77(59)51-72/h15-46,50-51,54-55,62,73-75H,5-14,47-49,52-53H2,1-4H3
InChIKeyHFYRIPSUDKWRJU-UHFFFAOYSA-N
MW1475.61 g/mol
LogP16.61
Rot. Bonds34

About [4-[1-[1-(4-heptanoyloxyphenyl)-4-[2-(4-heptanoyloxyphenyl)propyl]-2,5-dioxopyrrolidin-3-yl]-3-[4-methyl-2,5-dioxo-1-[4-[4-[(2-oxochromen-7-yl)oxymethoxy]benzoyl]oxyphenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 4-[(2-oxochromen-7-yl)oxymethoxy]benzoate

[4-[1-[1-(4-heptanoyloxyphenyl)-4-[2-(4-heptanoyloxyphenyl)propyl]-2,5-dioxopyrrolidin-3-yl]-3-[4-methyl-2,5-dioxo-1-[4-[4-[(2-oxochromen-7-yl)oxymethoxy]benzoyl]oxyphenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 4-[(2-oxochromen-7-yl)oxymethoxy]benzoate (PubChem CID 59211345) has the molecular formula C87H82N2O20 and a molecular weight of 1475.61 g/mol. Its IUPAC name is [4-[1-[1-(4-heptanoyloxyphenyl)-4-[2-(4-heptanoyloxyphenyl)propyl]-2,5-dioxopyrrolidin-3-yl]-3-[4-methyl-2,5-dioxo-1-[4-[4-[(2-oxochromen-7-yl)oxymethoxy]benzoyl]oxyphenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 4-[(2-oxochromen-7-yl)oxymethoxy]benzoate.

Molecular Properties

Compound Name[4-[1-[1-(4-heptanoyloxyphenyl)-4-[2-(4-heptanoyloxyphenyl)propyl]-2,5-dioxopyrrolidin-3-yl]-3-[4-methyl-2,5-dioxo-1-[4-[4-[(2-oxochromen-7-yl)oxymethoxy]benzoyl]oxyphenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 4-[(2-oxochromen-7-yl)oxymethoxy]benzoate
PubChem CID59211345
Molecular FormulaC87H82N2O20
Molecular Weight1475.61 g/mol
Exact Mass1474.55
IUPAC Name[4-[1-[1-(4-heptanoyloxyphenyl)-4-[2-(4-heptanoyloxyphenyl)propyl]-2,5-dioxopyrrolidin-3-yl]-3-[4-methyl-2,5-dioxo-1-[4-[4-[(2-oxochromen-7-yl)oxymethoxy]benzoyl]oxyphenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 4-[(2-oxochromen-7-yl)oxymethoxy]benzoate
SMILESCCCCCCC(=O)Oc1ccc(C(C)CC2C(=O)N(c3ccc(OC(=O)CCCCCC)cc3)C(=O)C2CC(CC2C(=O)N(c3ccc(OC(=O)c4ccc(OCOc5ccc6ccc(=O)oc6c5)cc4)cc3)C(=O)C2C)c2ccc(OC(=O)c3ccc(OCOc4ccc5ccc(=O)oc5c4)cc3)cc2)cc1
InChIInChI=1S/C87H82N2O20/c1-5-7-9-11-13-78(90)104-67-35-15-56(16-36-67)54(3)47-74-75(85(97)89(84(74)96)64-27-41-68(42-28-64)105-79(91)14-12-10-8-6-2)49-62(57-17-37-69(38-18-57)106-86(98)60-21-31-65(32-22-60)100-52-102-71-39-19-58-25-45-80(92)108-76(58)50-71)48-73-55(4)82(94)88(83(73)95)63-29-43-70(44-30-63)107-87(99)61-23-33-66(34-24-61)101-53-103-72-40-20-59-26-46-81(93)109-77(59)51-72/h15-46,50-51,54-55,62,73-75H,5-14,47-49,52-53H2,1-4H3
InChIKeyHFYRIPSUDKWRJU-UHFFFAOYSA-N
XLogP16.61
TPSA277.30 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001475.61
LogP ≤ 516.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[1-[1-(4-heptanoyloxyphenyl)-4-[2-(4-heptanoyloxyphenyl)propyl]-2,5-dioxopyrrolidin-3-yl]-3-[4-methyl-2,5-dioxo-1-[4-[4-[(2-oxochromen-7-yl)oxymethoxy]benzoyl]oxyphenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 4-[(2-oxochromen-7-yl)oxymethoxy]benzoate with MolForge

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Related Compounds

(2-oxochromen-7-yl) heptanoate
CID 87647336
(2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate
CID 101338011
(2-oxochromen-7-yl) octadeca-6,9,12-trienoate
CID 53393978
(2-oxochromen-7-yl) (Z)-4-methyloctadec-9-enoate
CID 87531797
(2-oxochromen-6-yl) 4-hexoxybenzoate
CID 101271513
(2-oxochromen-6-yl) 4-decoxybenzoate
CID 101364816
(2-oxochromen-7-yl) butanoate
CID 781717
[6-[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]naphthalen-2-yl] 4-(4-nonanoyloxyphenyl)benzoate
CID 101361160
[4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] decanoate
CID 124723965
[4-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] decanoate
CID 6566918
[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] octanoate
CID 3119391
[4-[(1R,2R,6S,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] heptanoate
CID 99725383

Frequently Asked Questions

What is the IUPAC name of [4-[1-[1-(4-heptanoyloxyphenyl)-4-[2-(4-heptanoyloxyphenyl)propyl]-2,5-dioxopyrrolidin-3-yl]-3-[4-methyl-2,5-dioxo-1-[4-[4-[(2-oxochromen-7-yl)oxymethoxy]benzoyl]oxyphenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 4-[(2-oxochromen-7-yl)oxymethoxy]benzoate?
The IUPAC name of [4-[1-[1-(4-heptanoyloxyphenyl)-4-[2-(4-heptanoyloxyphenyl)propyl]-2,5-dioxopyrrolidin-3-yl]-3-[4-methyl-2,5-dioxo-1-[4-[4-[(2-oxochromen-7-yl)oxymethoxy]benzoyl]oxyphenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 4-[(2-oxochromen-7-yl)oxymethoxy]benzoate (CID 59211345) is [4-[1-[1-(4-heptanoyloxyphenyl)-4-[2-(4-heptanoyloxyphenyl)propyl]-2,5-dioxopyrrolidin-3-yl]-3-[4-methyl-2,5-dioxo-1-[4-[4-[(2-oxochromen-7-yl)oxymethoxy]benzoyl]oxyphenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 4-[(2-oxochromen-7-yl)oxymethoxy]benzoate.
What is the SMILES notation for [4-[1-[1-(4-heptanoyloxyphenyl)-4-[2-(4-heptanoyloxyphenyl)propyl]-2,5-dioxopyrrolidin-3-yl]-3-[4-methyl-2,5-dioxo-1-[4-[4-[(2-oxochromen-7-yl)oxymethoxy]benzoyl]oxyphenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 4-[(2-oxochromen-7-yl)oxymethoxy]benzoate?
The canonical SMILES for [4-[1-[1-(4-heptanoyloxyphenyl)-4-[2-(4-heptanoyloxyphenyl)propyl]-2,5-dioxopyrrolidin-3-yl]-3-[4-methyl-2,5-dioxo-1-[4-[4-[(2-oxochromen-7-yl)oxymethoxy]benzoyl]oxyphenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 4-[(2-oxochromen-7-yl)oxymethoxy]benzoate is CCCCCCC(=O)Oc1ccc(C(C)CC2C(=O)N(c3ccc(OC(=O)CCCCCC)cc3)C(=O)C2CC(CC2C(=O)N(c3ccc(OC(=O)c4ccc(OCOc5ccc6ccc(=O)oc6c5)cc4)cc3)C(=O)C2C)c2ccc(OC(=O)c3ccc(OCOc4ccc5ccc(=O)oc5c4)cc3)cc2)cc1.
What is the InChIKey of [4-[1-[1-(4-heptanoyloxyphenyl)-4-[2-(4-heptanoyloxyphenyl)propyl]-2,5-dioxopyrrolidin-3-yl]-3-[4-methyl-2,5-dioxo-1-[4-[4-[(2-oxochromen-7-yl)oxymethoxy]benzoyl]oxyphenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 4-[(2-oxochromen-7-yl)oxymethoxy]benzoate?
The InChIKey is HFYRIPSUDKWRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H82N2O20/c1-5-7-9-11-13-78(90)104-67-35-15-56(16-36-67)54(3)47-74-75(85(97)89(84(74)96)64-27-41-68(42-28-64)105-79(91)14-12-10-8-6-2)49-62(57-17-37-69(38-18-57)106-86(98)60-21-31-65(32-22-60)100-52-102-71-39-19-58-25-45-80(92)108-76(58)50-71)48-73-55(4)82(94)88(83(73)95)63-29-43-70(44-30-63)107-87(99)61-23-33-66(34-24-61)101-53-103-72-40-20-59-26-46-81(93)109-77(59)51-72/h15-46,50-51,54-55,62,73-75H,5-14,47-49,52-53H2,1-4H3.
What are the key properties of [4-[1-[1-(4-heptanoyloxyphenyl)-4-[2-(4-heptanoyloxyphenyl)propyl]-2,5-dioxopyrrolidin-3-yl]-3-[4-methyl-2,5-dioxo-1-[4-[4-[(2-oxochromen-7-yl)oxymethoxy]benzoyl]oxyphenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 4-[(2-oxochromen-7-yl)oxymethoxy]benzoate?
[4-[1-[1-(4-heptanoyloxyphenyl)-4-[2-(4-heptanoyloxyphenyl)propyl]-2,5-dioxopyrrolidin-3-yl]-3-[4-methyl-2,5-dioxo-1-[4-[4-[(2-oxochromen-7-yl)oxymethoxy]benzoyl]oxyphenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 4-[(2-oxochromen-7-yl)oxymethoxy]benzoate has a molecular weight of 1475.61 g/mol, XLogP of 16.61, 34 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[1-(4-heptanoyloxyphenyl)-4-[2-(4-heptanoyloxyphenyl)propyl]-2,5-dioxopyrrolidin-3-yl]-3-[4-methyl-2,5-dioxo-1-[4-[4-[(2-oxochromen-7-yl)oxymethoxy]benzoyl]oxyphenyl]pyrrolidin-3-yl]propan-2-yl]phenyl] 4-[(2-oxochromen-7-yl)oxymethoxy]benzoate is sourced from PubChem (CID 59211345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).