[(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

C52H53NO13 — CID 58250474

IUPAC[(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
SMILESC=CC(=O)OCCCCCCOc1ccc2cc(C(=O)O[C@H]3C(=O)N(Cc4ccc(OC)cc4)C(=O)[C@@H]3OC(=O)c3ccc4cc(OCCCCCCOC(=O)C=C)ccc4c3)ccc2c1
InChIInChI=1S/C52H53NO13/c1-4-45(54)63-28-12-8-6-10-26-61-43-24-20-36-30-40(18-16-38(36)32-43)51(58)65-47-48(50(57)53(49(47)56)34-35-14-22-42(60-3)23-15-35)66-52(59)41-19-17-39-33-44(25-21-37(39)31-41)62-27-11-7-9-13-29-64-46(55)5-2/h4-5,14-25,30-33,47-48H,1-2,6-13,26-29,34H2,3H3/t47-,48-/m1/s1
InChIKeyXSILFLSSLWERDV-URZIEALYSA-N
MW899.99 g/mol
LogP8.66
Rot. Bonds25

About [(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

[(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 (PubChem CID 58250474) has the molecular formula C52H53NO13 and a molecular weight of 899.99 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58250474
Molecular FormulaC52H53NO13
Molecular Weight899.99 g/mol
Exact Mass899.35
IUPAC Name[(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
SMILESC=CC(=O)OCCCCCCOc1ccc2cc(C(=O)O[C@H]3C(=O)N(Cc4ccc(OC)cc4)C(=O)[C@@H]3OC(=O)c3ccc4cc(OCCCCCCOC(=O)C=C)ccc4c3)ccc2c1
InChIInChI=1S/C52H53NO13/c1-4-45(54)63-28-12-8-6-10-26-61-43-24-20-36-30-40(18-16-38(36)32-43)51(58)65-47-48(50(57)53(49(47)56)34-35-14-22-42(60-3)23-15-35)66-52(59)41-19-17-39-33-44(25-21-37(39)31-41)62-27-11-7-9-13-29-64-46(55)5-2/h4-5,14-25,30-33,47-48H,1-2,6-13,26-29,34H2,3H3/t47-,48-/m1/s1
InChIKeyXSILFLSSLWERDV-URZIEALYSA-N
XLogP8.66
TPSA170.27 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.99
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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-[(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 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-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)-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
[(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
[(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)-1,4-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
(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate
CID 90050408
(4-methoxyanilino) 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 88609531
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
[2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 118581891

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC(=O)OCCCCCCOc1ccc2cc(C(=O)O[C@H]3C(=O)N(Cc4ccc(OC)cc4)C(=O)[C@@H]3OC(=O)c3ccc4cc(OCCCCCCOC(=O)C=C)ccc4c3)ccc2c1.
What is the InChIKey of [(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?
The InChIKey is XSILFLSSLWERDV-URZIEALYSA-N. The full InChI is InChI=1S/C52H53NO13/c1-4-45(54)63-28-12-8-6-10-26-61-43-24-20-36-30-40(18-16-38(36)32-43)51(58)65-47-48(50(57)53(49(47)56)34-35-14-22-42(60-3)23-15-35)66-52(59)41-19-17-39-33-44(25-21-37(39)31-41)62-27-11-7-9-13-29-64-46(55)5-2/h4-5,14-25,30-33,47-48H,1-2,6-13,26-29,34H2,3H3/t47-,48-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 899.99 g/mol, XLogP of 8.66, 25 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58250474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).