bis[2-[2-[3-methoxycarbonyl-5-[2-[2-[4-[2-oxo-2-(4-phenylmethoxyphenyl)acetyl]phenoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl] oxalate

C76H74O24 — CID 102178885

IUPACbis[2-[2-[3-methoxycarbonyl-5-[2-[2-[4-[2-oxo-2-(4-phenylmethoxyphenyl)acetyl]phenoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl] oxalate
SMILESCOC(=O)c1cc(OCCOCCOC(=O)C(=O)OCCOCCOc2cc(OCCOCCOc3ccc(C(=O)C(=O)c4ccc(OCc5ccccc5)cc4)cc3)cc(C(=O)OC)c2)cc(OCCOCCOc2ccc(C(=O)C(=O)c3ccc(OCc4ccccc4)cc3)cc2)c1
InChIInChI=1S/C76H74O24/c1-85-73(81)59-45-65(93-39-31-87-29-37-91-61-21-13-55(14-22-61)69(77)71(79)57-17-25-63(26-18-57)99-51-53-9-5-3-6-10-53)49-67(47-59)95-41-33-89-35-43-97-75(83)76(84)98-44-36-90-34-42-96-68-48-60(74(82)86-2)46-66(50-68)94-40-32-88-30-38-92-62-23-15-56(16-24-62)70(78)72(80)58-19-27-64(28-20-58)100-52-54-11-7-4-8-12-54/h3-28,45-50H,29-44,51-52H2,1-2H3
InChIKeyJWIZIMHRGPPWHX-UHFFFAOYSA-N
MW1371.40 g/mol
LogP10.08
Rot. Bonds44

About bis[2-[2-[3-methoxycarbonyl-5-[2-[2-[4-[2-oxo-2-(4-phenylmethoxyphenyl)acetyl]phenoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl] oxalate

bis[2-[2-[3-methoxycarbonyl-5-[2-[2-[4-[2-oxo-2-(4-phenylmethoxyphenyl)acetyl]phenoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl] oxalate (PubChem CID 102178885) has the molecular formula C76H74O24 and a molecular weight of 1371.40 g/mol. Its IUPAC name is bis[2-[2-[3-methoxycarbonyl-5-[2-[2-[4-[2-oxo-2-(4-phenylmethoxyphenyl)acetyl]phenoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl] oxalate.

Molecular Properties

Compound Namebis[2-[2-[3-methoxycarbonyl-5-[2-[2-[4-[2-oxo-2-(4-phenylmethoxyphenyl)acetyl]phenoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl] oxalate
PubChem CID102178885
Molecular FormulaC76H74O24
Molecular Weight1371.40 g/mol
Exact Mass1370.46
IUPAC Namebis[2-[2-[3-methoxycarbonyl-5-[2-[2-[4-[2-oxo-2-(4-phenylmethoxyphenyl)acetyl]phenoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl] oxalate
SMILESCOC(=O)c1cc(OCCOCCOC(=O)C(=O)OCCOCCOc2cc(OCCOCCOc3ccc(C(=O)C(=O)c4ccc(OCc5ccccc5)cc4)cc3)cc(C(=O)OC)c2)cc(OCCOCCOc2ccc(C(=O)C(=O)c3ccc(OCc4ccccc4)cc3)cc2)c1
InChIInChI=1S/C76H74O24/c1-85-73(81)59-45-65(93-39-31-87-29-37-91-61-21-13-55(14-22-61)69(77)71(79)57-17-25-63(26-18-57)99-51-53-9-5-3-6-10-53)49-67(47-59)95-41-33-89-35-43-97-75(83)76(84)98-44-36-90-34-42-96-68-48-60(74(82)86-2)46-66(50-68)94-40-32-88-30-38-92-62-23-15-56(16-24-62)70(78)72(80)58-19-27-64(28-20-58)100-52-54-11-7-4-8-12-54/h3-28,45-50H,29-44,51-52H2,1-2H3
InChIKeyJWIZIMHRGPPWHX-UHFFFAOYSA-N
XLogP10.08
TPSA284.24 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds44
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001371.40
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze bis[2-[2-[3-methoxycarbonyl-5-[2-[2-[4-[2-oxo-2-(4-phenylmethoxyphenyl)acetyl]phenoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl] oxalate with MolForge

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Related Compounds

methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 3-chloro-5-phenylmethoxybenzoate
CID 70086004
methyl 3-(hydroxymethyl)-5-phenylmethoxybenzoate
CID 24813623
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
3-(2-methoxyethoxy)-5-phenylmethoxybenzoic acid
CID 21250893
methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[2-[2-(2-methoxyethoxy)-1-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 166142835
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381
benzyl 3-hydroxy-5-[2-[2-(3-hydroxy-5-phenylmethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 146540375
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
methyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate
CID 15233464

Frequently Asked Questions

What is the IUPAC name of bis[2-[2-[3-methoxycarbonyl-5-[2-[2-[4-[2-oxo-2-(4-phenylmethoxyphenyl)acetyl]phenoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl] oxalate?
The IUPAC name of bis[2-[2-[3-methoxycarbonyl-5-[2-[2-[4-[2-oxo-2-(4-phenylmethoxyphenyl)acetyl]phenoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl] oxalate (CID 102178885) is bis[2-[2-[3-methoxycarbonyl-5-[2-[2-[4-[2-oxo-2-(4-phenylmethoxyphenyl)acetyl]phenoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl] oxalate.
What is the SMILES notation for bis[2-[2-[3-methoxycarbonyl-5-[2-[2-[4-[2-oxo-2-(4-phenylmethoxyphenyl)acetyl]phenoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl] oxalate?
The canonical SMILES for bis[2-[2-[3-methoxycarbonyl-5-[2-[2-[4-[2-oxo-2-(4-phenylmethoxyphenyl)acetyl]phenoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl] oxalate is COC(=O)c1cc(OCCOCCOC(=O)C(=O)OCCOCCOc2cc(OCCOCCOc3ccc(C(=O)C(=O)c4ccc(OCc5ccccc5)cc4)cc3)cc(C(=O)OC)c2)cc(OCCOCCOc2ccc(C(=O)C(=O)c3ccc(OCc4ccccc4)cc3)cc2)c1.
What is the InChIKey of bis[2-[2-[3-methoxycarbonyl-5-[2-[2-[4-[2-oxo-2-(4-phenylmethoxyphenyl)acetyl]phenoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl] oxalate?
The InChIKey is JWIZIMHRGPPWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H74O24/c1-85-73(81)59-45-65(93-39-31-87-29-37-91-61-21-13-55(14-22-61)69(77)71(79)57-17-25-63(26-18-57)99-51-53-9-5-3-6-10-53)49-67(47-59)95-41-33-89-35-43-97-75(83)76(84)98-44-36-90-34-42-96-68-48-60(74(82)86-2)46-66(50-68)94-40-32-88-30-38-92-62-23-15-56(16-24-62)70(78)72(80)58-19-27-64(28-20-58)100-52-54-11-7-4-8-12-54/h3-28,45-50H,29-44,51-52H2,1-2H3.
What are the key properties of bis[2-[2-[3-methoxycarbonyl-5-[2-[2-[4-[2-oxo-2-(4-phenylmethoxyphenyl)acetyl]phenoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl] oxalate?
bis[2-[2-[3-methoxycarbonyl-5-[2-[2-[4-[2-oxo-2-(4-phenylmethoxyphenyl)acetyl]phenoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl] oxalate has a molecular weight of 1371.40 g/mol, XLogP of 10.08, 44 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-[3-methoxycarbonyl-5-[2-[2-[4-[2-oxo-2-(4-phenylmethoxyphenyl)acetyl]phenoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl] oxalate is sourced from PubChem (CID 102178885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).