[4-[3-[2-[3-[4-[4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoyl]oxyphenyl]propanoyloxy]-2-phenylethoxy]-3-oxopropyl]phenyl] 4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoate

C60H70O14 — CID 58453478

IUPAC[4-[3-[2-[3-[4-[4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoyl]oxyphenyl]propanoyloxy]-2-phenylethoxy]-3-oxopropyl]phenyl] 4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoate
SMILESCC1(COCCCCCCOc2ccc(C(=O)Oc3ccc(CCC(=O)OCC(OC(=O)CCc4ccc(OC(=O)c5ccc(OCCCCCCOCC6(C)CO6)cc5)cc4)c4ccccc4)cc3)cc2)CO1
InChIInChI=1S/C60H70O14/c1-59(43-70-59)41-65-36-10-3-5-12-38-67-50-30-22-48(23-31-50)57(63)72-52-26-16-45(17-27-52)20-34-55(61)69-40-54(47-14-8-7-9-15-47)74-56(62)35-21-46-18-28-53(29-19-46)73-58(64)49-24-32-51(33-25-49)68-39-13-6-4-11-37-66-42-60(2)44-71-60/h7-9,14-19,22-33,54H,3-6,10-13,20-21,34-44H2,1-2H3
InChIKeyCULIWKOCCZVRRM-UHFFFAOYSA-N
MW1015.21 g/mol
LogP11.01
Rot. Bonds34

About [4-[3-[2-[3-[4-[4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoyl]oxyphenyl]propanoyloxy]-2-phenylethoxy]-3-oxopropyl]phenyl] 4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoate

[4-[3-[2-[3-[4-[4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoyl]oxyphenyl]propanoyloxy]-2-phenylethoxy]-3-oxopropyl]phenyl] 4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoate (PubChem CID 58453478) has the molecular formula C60H70O14 and a molecular weight of 1015.21 g/mol. Its IUPAC name is [4-[3-[2-[3-[4-[4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoyl]oxyphenyl]propanoyloxy]-2-phenylethoxy]-3-oxopropyl]phenyl] 4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoate.

Molecular Properties

Compound Name[4-[3-[2-[3-[4-[4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoyl]oxyphenyl]propanoyloxy]-2-phenylethoxy]-3-oxopropyl]phenyl] 4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoate
PubChem CID58453478
Molecular FormulaC60H70O14
Molecular Weight1015.21 g/mol
Exact Mass1014.48
IUPAC Name[4-[3-[2-[3-[4-[4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoyl]oxyphenyl]propanoyloxy]-2-phenylethoxy]-3-oxopropyl]phenyl] 4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoate
SMILESCC1(COCCCCCCOc2ccc(C(=O)Oc3ccc(CCC(=O)OCC(OC(=O)CCc4ccc(OC(=O)c5ccc(OCCCCCCOCC6(C)CO6)cc5)cc4)c4ccccc4)cc3)cc2)CO1
InChIInChI=1S/C60H70O14/c1-59(43-70-59)41-65-36-10-3-5-12-38-67-50-30-22-48(23-31-50)57(63)72-52-26-16-45(17-27-52)20-34-55(61)69-40-54(47-14-8-7-9-15-47)74-56(62)35-21-46-18-28-53(29-19-46)73-58(64)49-24-32-51(33-25-49)68-39-13-6-4-11-37-66-42-60(2)44-71-60/h7-9,14-19,22-33,54H,3-6,10-13,20-21,34-44H2,1-2H3
InChIKeyCULIWKOCCZVRRM-UHFFFAOYSA-N
XLogP11.01
TPSA167.18 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.21
LogP ≤ 511.01
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-[3-[2-[3-[4-[4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoyl]oxyphenyl]propanoyloxy]-2-phenylethoxy]-3-oxopropyl]phenyl] 4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoate with MolForge

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Related Compounds

[4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate
CID 19742372
[4-[2-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoate
CID 88894149
[4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate
CID 19742439
[4-[3-(2-methylbutoxy)-3-oxopropyl]phenyl] 4-(4-decoxyphenyl)benzoate
CID 70427307
[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate
CID 19742341
[2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate
CID 19742408
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
[4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 102214597
[4-[4-[8-[6-[6-[6-[6-[6-[6-[6-(2-methylpropoxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-methoxybenzoate
CID 87256289
(4-decoxyphenyl) 4-(2-pentoxyethyl)benzoate
CID 67807644
[2,5-bis[[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy]-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate
CID 58690064
[4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
CID 59767499

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-[3-[4-[4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoyl]oxyphenyl]propanoyloxy]-2-phenylethoxy]-3-oxopropyl]phenyl] 4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoate?
The IUPAC name of [4-[3-[2-[3-[4-[4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoyl]oxyphenyl]propanoyloxy]-2-phenylethoxy]-3-oxopropyl]phenyl] 4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoate (CID 58453478) is [4-[3-[2-[3-[4-[4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoyl]oxyphenyl]propanoyloxy]-2-phenylethoxy]-3-oxopropyl]phenyl] 4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoate.
What is the SMILES notation for [4-[3-[2-[3-[4-[4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoyl]oxyphenyl]propanoyloxy]-2-phenylethoxy]-3-oxopropyl]phenyl] 4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoate?
The canonical SMILES for [4-[3-[2-[3-[4-[4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoyl]oxyphenyl]propanoyloxy]-2-phenylethoxy]-3-oxopropyl]phenyl] 4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoate is CC1(COCCCCCCOc2ccc(C(=O)Oc3ccc(CCC(=O)OCC(OC(=O)CCc4ccc(OC(=O)c5ccc(OCCCCCCOCC6(C)CO6)cc5)cc4)c4ccccc4)cc3)cc2)CO1.
What is the InChIKey of [4-[3-[2-[3-[4-[4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoyl]oxyphenyl]propanoyloxy]-2-phenylethoxy]-3-oxopropyl]phenyl] 4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoate?
The InChIKey is CULIWKOCCZVRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H70O14/c1-59(43-70-59)41-65-36-10-3-5-12-38-67-50-30-22-48(23-31-50)57(63)72-52-26-16-45(17-27-52)20-34-55(61)69-40-54(47-14-8-7-9-15-47)74-56(62)35-21-46-18-28-53(29-19-46)73-58(64)49-24-32-51(33-25-49)68-39-13-6-4-11-37-66-42-60(2)44-71-60/h7-9,14-19,22-33,54H,3-6,10-13,20-21,34-44H2,1-2H3.
What are the key properties of [4-[3-[2-[3-[4-[4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoyl]oxyphenyl]propanoyloxy]-2-phenylethoxy]-3-oxopropyl]phenyl] 4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoate?
[4-[3-[2-[3-[4-[4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoyl]oxyphenyl]propanoyloxy]-2-phenylethoxy]-3-oxopropyl]phenyl] 4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoate has a molecular weight of 1015.21 g/mol, XLogP of 11.01, 34 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-[3-[4-[4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoyl]oxyphenyl]propanoyloxy]-2-phenylethoxy]-3-oxopropyl]phenyl] 4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoate is sourced from PubChem (CID 58453478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).