[(3R,4R)-2,5-dioxo-1-phenyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate

C50H49NO12 — CID 58250486

IUPAC[(3R,4R)-2,5-dioxo-1-phenyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc2cc(C(=O)O[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3OC(=O)c3ccc4cc(OCCCCCCOC(=O)C=C)ccc4c3)ccc2c1
InChIInChI=1S/C50H49NO12/c1-3-43(52)60-28-14-7-5-12-26-58-41-24-22-34-30-38(20-18-36(34)32-41)49(56)62-45-46(48(55)51(47(45)54)40-16-10-9-11-17-40)63-50(57)39-21-19-37-33-42(25-23-35(37)31-39)59-27-13-6-8-15-29-61-44(53)4-2/h3-4,9-11,16-25,30-33,45-46H,1-2,5-8,12-15,26-29H2/t45-,46-/m1/s1
InChIKeyMDCRZWQMHDIRML-AWSIMMLFSA-N
MW855.94 g/mol
LogP8.65
Rot. Bonds23

About [(3R,4R)-2,5-dioxo-1-phenyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate

[(3R,4R)-2,5-dioxo-1-phenyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate (PubChem CID 58250486) has the molecular formula C50H49NO12 and a molecular weight of 855.94 g/mol. Its IUPAC name is [(3R,4R)-2,5-dioxo-1-phenyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(3R,4R)-2,5-dioxo-1-phenyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
PubChem CID58250486
Molecular FormulaC50H49NO12
Molecular Weight855.94 g/mol
Exact Mass855.33
IUPAC Name[(3R,4R)-2,5-dioxo-1-phenyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc2cc(C(=O)O[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3OC(=O)c3ccc4cc(OCCCCCCOC(=O)C=C)ccc4c3)ccc2c1
InChIInChI=1S/C50H49NO12/c1-3-43(52)60-28-14-7-5-12-26-58-41-24-22-34-30-38(20-18-36(34)32-41)49(56)62-45-46(48(55)51(47(45)54)40-16-10-9-11-17-40)63-50(57)39-21-19-37-33-42(25-23-35(37)31-39)59-27-13-6-8-15-29-61-44(53)4-2/h3-4,9-11,16-25,30-33,45-46H,1-2,5-8,12-15,26-29H2/t45-,46-/m1/s1
InChIKeyMDCRZWQMHDIRML-AWSIMMLFSA-N
XLogP8.65
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.94
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 [(3R,4R)-2,5-dioxo-1-phenyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate with MolForge

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Related Compounds

[(3R,4R)-2,5-dioxo-1-(2-phenylethyl)-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 58250450
[(3R,4R)-1-ethyl-2,5-dioxo-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 58250433
[(3R,4R)-1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 58250474
[(3R,4R)-1-[(3,5-dimethylphenyl)methyl]-2,5-dioxo-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 58250468
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
[(3S,4S)-2,5-dioxo-4-[6-(5-prop-2-enoyloxypentoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-[6-(ethenoxymethylperoxy)hexoxy]naphthalene-2-carboxylate
CID 177116163
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
[(3R,4R)-1-methyl-4-[6-[6-(2-methylprop-2-enoyloxy)hexoxy]naphthalene-2-carbonyl]oxy-2,5-dioxopyrrolidin-3-yl] 6-[6-(2-methylprop-2-enoyloxy)hexoxy]naphthalene-2-carboxylate
CID 58250492
[(3R,4R)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate
CID 90048603
[3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 89003490
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-2,5-dioxo-1-phenyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
The IUPAC name of [(3R,4R)-2,5-dioxo-1-phenyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate (CID 58250486) is [(3R,4R)-2,5-dioxo-1-phenyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate.
What is the SMILES notation for [(3R,4R)-2,5-dioxo-1-phenyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
The canonical SMILES for [(3R,4R)-2,5-dioxo-1-phenyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate is C=CC(=O)OCCCCCCOc1ccc2cc(C(=O)O[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3OC(=O)c3ccc4cc(OCCCCCCOC(=O)C=C)ccc4c3)ccc2c1.
What is the InChIKey of [(3R,4R)-2,5-dioxo-1-phenyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
The InChIKey is MDCRZWQMHDIRML-AWSIMMLFSA-N. The full InChI is InChI=1S/C50H49NO12/c1-3-43(52)60-28-14-7-5-12-26-58-41-24-22-34-30-38(20-18-36(34)32-41)49(56)62-45-46(48(55)51(47(45)54)40-16-10-9-11-17-40)63-50(57)39-21-19-37-33-42(25-23-35(37)31-39)59-27-13-6-8-15-29-61-44(53)4-2/h3-4,9-11,16-25,30-33,45-46H,1-2,5-8,12-15,26-29H2/t45-,46-/m1/s1.
What are the key properties of [(3R,4R)-2,5-dioxo-1-phenyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
[(3R,4R)-2,5-dioxo-1-phenyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate has a molecular weight of 855.94 g/mol, XLogP of 8.65, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-2,5-dioxo-1-phenyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate is sourced from PubChem (CID 58250486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).