[(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

C53H55NO12 — CID 58250468

IUPAC[(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
SMILESC=CC(=O)OCCCCCCOc1ccc2cc(C(=O)O[C@H]3C(=O)N(Cc4cc(C)cc(C)c4)C(=O)[C@@H]3OC(=O)c3ccc4cc(OCCCCCCOC(=O)C=C)ccc4c3)ccc2c1
InChIInChI=1S/C53H55NO12/c1-5-46(55)63-25-13-9-7-11-23-61-44-21-19-38-30-42(17-15-40(38)32-44)52(59)65-48-49(51(58)54(50(48)57)34-37-28-35(3)27-36(4)29-37)66-53(60)43-18-16-41-33-45(22-20-39(41)31-43)62-24-12-8-10-14-26-64-47(56)6-2/h5-6,15-22,27-33,48-49H,1-2,7-14,23-26,34H2,3-4H3/t48-,49-/m1/s1
InChIKeyUNQGDWRIMGKDPT-YYACYCFASA-N
MW898.02 g/mol
LogP9.27
Rot. Bonds24

About [(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

[(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 (PubChem CID 58250468) has the molecular formula C53H55NO12 and a molecular weight of 898.02 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58250468
Molecular FormulaC53H55NO12
Molecular Weight898.02 g/mol
Exact Mass897.37
IUPAC Name[(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
SMILESC=CC(=O)OCCCCCCOc1ccc2cc(C(=O)O[C@H]3C(=O)N(Cc4cc(C)cc(C)c4)C(=O)[C@@H]3OC(=O)c3ccc4cc(OCCCCCCOC(=O)C=C)ccc4c3)ccc2c1
InChIInChI=1S/C53H55NO12/c1-5-46(55)63-25-13-9-7-11-23-61-44-21-19-38-30-42(17-15-40(38)32-44)52(59)65-48-49(51(58)54(50(48)57)34-37-28-35(3)27-36(4)29-37)66-53(60)43-18-16-41-33-45(22-20-39(41)31-43)62-24-12-8-10-14-26-64-47(56)6-2/h5-6,15-22,27-33,48-49H,1-2,7-14,23-26,34H2,3-4H3/t48-,49-/m1/s1
InChIKeyUNQGDWRIMGKDPT-YYACYCFASA-N
XLogP9.27
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.02
LogP ≤ 59.27
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-[(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 with MolForge

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Related Compounds

[(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-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
(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate
CID 90050408
[2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 118581891
[3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 89003490
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC(=O)OCCCCCCOc1ccc2cc(C(=O)O[C@H]3C(=O)N(Cc4cc(C)cc(C)c4)C(=O)[C@@H]3OC(=O)c3ccc4cc(OCCCCCCOC(=O)C=C)ccc4c3)ccc2c1.
What is the InChIKey of [(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?
The InChIKey is UNQGDWRIMGKDPT-YYACYCFASA-N. The full InChI is InChI=1S/C53H55NO12/c1-5-46(55)63-25-13-9-7-11-23-61-44-21-19-38-30-42(17-15-40(38)32-44)52(59)65-48-49(51(58)54(50(48)57)34-37-28-35(3)27-36(4)29-37)66-53(60)43-18-16-41-33-45(22-20-39(41)31-43)62-24-12-8-10-14-26-64-47(56)6-2/h5-6,15-22,27-33,48-49H,1-2,7-14,23-26,34H2,3-4H3/t48-,49-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 898.02 g/mol, XLogP of 9.27, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58250468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).