[(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

C46H49NO12 — CID 58250433

IUPAC[(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
SMILESC=CC(=O)OCCCCCCOc1ccc2cc(C(=O)O[C@H]3C(=O)N(CC)C(=O)[C@@H]3OC(=O)c3ccc4cc(OCCCCCCOC(=O)C=C)ccc4c3)ccc2c1
InChIInChI=1S/C46H49NO12/c1-4-39(48)56-25-13-9-7-11-23-54-37-21-19-31-27-35(17-15-33(31)29-37)45(52)58-41-42(44(51)47(6-3)43(41)50)59-46(53)36-18-16-34-30-38(22-20-32(34)28-36)55-24-12-8-10-14-26-57-40(49)5-2/h4-5,15-22,27-30,41-42H,1-2,6-14,23-26H2,3H3/t41-,42-/m1/s1
InChIKeyISCPVJCMNYEHRA-NCRNUEESSA-N
MW807.89 g/mol
LogP7.47
Rot. Bonds23

About [(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

[(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 (PubChem CID 58250433) has the molecular formula C46H49NO12 and a molecular weight of 807.89 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58250433
Molecular FormulaC46H49NO12
Molecular Weight807.89 g/mol
Exact Mass807.33
IUPAC Name[(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
SMILESC=CC(=O)OCCCCCCOc1ccc2cc(C(=O)O[C@H]3C(=O)N(CC)C(=O)[C@@H]3OC(=O)c3ccc4cc(OCCCCCCOC(=O)C=C)ccc4c3)ccc2c1
InChIInChI=1S/C46H49NO12/c1-4-39(48)56-25-13-9-7-11-23-54-37-21-19-31-27-35(17-15-33(31)29-37)45(52)58-41-42(44(51)47(6-3)43(41)50)59-46(53)36-18-16-34-30-38(22-20-32(34)28-36)55-24-12-8-10-14-26-57-40(49)5-2/h4-5,15-22,27-30,41-42H,1-2,6-14,23-26H2,3H3/t41-,42-/m1/s1
InChIKeyISCPVJCMNYEHRA-NCRNUEESSA-N
XLogP7.47
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.89
LogP ≤ 57.47
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)-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 with MolForge

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Related Compounds

[(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
[(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)-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)-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
[(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
[(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
4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate
CID 59181147
[3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 89003490
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
[3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 59582800

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC(=O)OCCCCCCOc1ccc2cc(C(=O)O[C@H]3C(=O)N(CC)C(=O)[C@@H]3OC(=O)c3ccc4cc(OCCCCCCOC(=O)C=C)ccc4c3)ccc2c1.
What is the InChIKey of [(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?
The InChIKey is ISCPVJCMNYEHRA-NCRNUEESSA-N. The full InChI is InChI=1S/C46H49NO12/c1-4-39(48)56-25-13-9-7-11-23-54-37-21-19-31-27-35(17-15-33(31)29-37)45(52)58-41-42(44(51)47(6-3)43(41)50)59-46(53)36-18-16-34-30-38(22-20-32(34)28-36)55-24-12-8-10-14-26-57-40(49)5-2/h4-5,15-22,27-30,41-42H,1-2,6-14,23-26H2,3H3/t41-,42-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 807.89 g/mol, XLogP of 7.47, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58250433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).