bis(4-methyl-7-oxophenoxazin-3-yl) 3-[(2R)-2,3-di(dodecanoyloxy)propyl]pentanedioate

C58H72N2O12 — CID 102461753

IUPACbis(4-methyl-7-oxophenoxazin-3-yl) 3-[(2R)-2,3-di(dodecanoyloxy)propyl]pentanedioate
SMILESCCCCCCCCCCCC(=O)OC[C@@H](CC(CC(=O)Oc1ccc2nc3ccc(=O)cc-3oc2c1C)CC(=O)Oc1ccc2nc3ccc(=O)cc-3oc2c1C)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C58H72N2O12/c1-5-7-9-11-13-15-17-19-21-23-53(63)67-38-44(68-54(64)24-22-20-18-16-14-12-10-8-6-2)33-41(34-55(65)69-49-31-29-47-57(39(49)3)71-51-36-42(61)25-27-45(51)59-47)35-56(66)70-50-32-30-48-58(40(50)4)72-52-37-43(62)26-28-46(52)60-48/h25-32,36-37,41,44H,5-24,33-35,38H2,1-4H3/t44-/m1/s1
InChIKeyXTYNPFUTPUYXSN-USYZEHPZSA-N
MW989.22 g/mol
LogP13.11
Rot. Bonds31

About bis(4-methyl-7-oxophenoxazin-3-yl) 3-[(2R)-2,3-di(dodecanoyloxy)propyl]pentanedioate

bis(4-methyl-7-oxophenoxazin-3-yl) 3-[(2R)-2,3-di(dodecanoyloxy)propyl]pentanedioate (PubChem CID 102461753) has the molecular formula C58H72N2O12 and a molecular weight of 989.22 g/mol. Its IUPAC name is bis(4-methyl-7-oxophenoxazin-3-yl) 3-[(2R)-2,3-di(dodecanoyloxy)propyl]pentanedioate.

Molecular Properties

Compound Namebis(4-methyl-7-oxophenoxazin-3-yl) 3-[(2R)-2,3-di(dodecanoyloxy)propyl]pentanedioate
PubChem CID102461753
Molecular FormulaC58H72N2O12
Molecular Weight989.22 g/mol
Exact Mass988.51
IUPAC Namebis(4-methyl-7-oxophenoxazin-3-yl) 3-[(2R)-2,3-di(dodecanoyloxy)propyl]pentanedioate
SMILESCCCCCCCCCCCC(=O)OC[C@@H](CC(CC(=O)Oc1ccc2nc3ccc(=O)cc-3oc2c1C)CC(=O)Oc1ccc2nc3ccc(=O)cc-3oc2c1C)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C58H72N2O12/c1-5-7-9-11-13-15-17-19-21-23-53(63)67-38-44(68-54(64)24-22-20-18-16-14-12-10-8-6-2)33-41(34-55(65)69-49-31-29-47-57(39(49)3)71-51-36-42(61)25-27-45(51)59-47)35-56(66)70-50-32-30-48-58(40(50)4)72-52-37-43(62)26-28-46(52)60-48/h25-32,36-37,41,44H,5-24,33-35,38H2,1-4H3/t44-/m1/s1
InChIKeyXTYNPFUTPUYXSN-USYZEHPZSA-N
XLogP13.11
TPSA191.40 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.22
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze bis(4-methyl-7-oxophenoxazin-3-yl) 3-[(2R)-2,3-di(dodecanoyloxy)propyl]pentanedioate with MolForge

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Related Compounds

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of bis(4-methyl-7-oxophenoxazin-3-yl) 3-[(2R)-2,3-di(dodecanoyloxy)propyl]pentanedioate?
The IUPAC name of bis(4-methyl-7-oxophenoxazin-3-yl) 3-[(2R)-2,3-di(dodecanoyloxy)propyl]pentanedioate (CID 102461753) is bis(4-methyl-7-oxophenoxazin-3-yl) 3-[(2R)-2,3-di(dodecanoyloxy)propyl]pentanedioate.
What is the SMILES notation for bis(4-methyl-7-oxophenoxazin-3-yl) 3-[(2R)-2,3-di(dodecanoyloxy)propyl]pentanedioate?
The canonical SMILES for bis(4-methyl-7-oxophenoxazin-3-yl) 3-[(2R)-2,3-di(dodecanoyloxy)propyl]pentanedioate is CCCCCCCCCCCC(=O)OC[C@@H](CC(CC(=O)Oc1ccc2nc3ccc(=O)cc-3oc2c1C)CC(=O)Oc1ccc2nc3ccc(=O)cc-3oc2c1C)OC(=O)CCCCCCCCCCC.
What is the InChIKey of bis(4-methyl-7-oxophenoxazin-3-yl) 3-[(2R)-2,3-di(dodecanoyloxy)propyl]pentanedioate?
The InChIKey is XTYNPFUTPUYXSN-USYZEHPZSA-N. The full InChI is InChI=1S/C58H72N2O12/c1-5-7-9-11-13-15-17-19-21-23-53(63)67-38-44(68-54(64)24-22-20-18-16-14-12-10-8-6-2)33-41(34-55(65)69-49-31-29-47-57(39(49)3)71-51-36-42(61)25-27-45(51)59-47)35-56(66)70-50-32-30-48-58(40(50)4)72-52-37-43(62)26-28-46(52)60-48/h25-32,36-37,41,44H,5-24,33-35,38H2,1-4H3/t44-/m1/s1.
What are the key properties of bis(4-methyl-7-oxophenoxazin-3-yl) 3-[(2R)-2,3-di(dodecanoyloxy)propyl]pentanedioate?
bis(4-methyl-7-oxophenoxazin-3-yl) 3-[(2R)-2,3-di(dodecanoyloxy)propyl]pentanedioate has a molecular weight of 989.22 g/mol, XLogP of 13.11, 31 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methyl-7-oxophenoxazin-3-yl) 3-[(2R)-2,3-di(dodecanoyloxy)propyl]pentanedioate is sourced from PubChem (CID 102461753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).