[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

C46H50O11 — CID 142733207

IUPAC[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(Oc3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C(=C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H50O11/c1-33(2)43(47)53-31-11-7-5-9-29-51-37-17-13-35(14-18-37)45(49)56-41-25-21-39(22-26-41)55-40-23-27-42(28-24-40)57-46(50)36-15-19-38(20-16-36)52-30-10-6-8-12-32-54-44(48)34(3)4/h13-28H,1,3,5-12,29-32H2,2,4H3
InChIKeyQLMHMPDRJNUFES-UHFFFAOYSA-N
MW778.89 g/mol
LogP10.03
Rot. Bonds24

About [4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate (PubChem CID 142733207) has the molecular formula C46H50O11 and a molecular weight of 778.89 g/mol. Its IUPAC name is [4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate.

Molecular Properties

Compound Name[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
PubChem CID142733207
Molecular FormulaC46H50O11
Molecular Weight778.89 g/mol
Exact Mass778.34
IUPAC Name[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(Oc3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C(=C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H50O11/c1-33(2)43(47)53-31-11-7-5-9-29-51-37-17-13-35(14-18-37)45(49)56-41-25-21-39(22-26-41)55-40-23-27-42(28-24-40)57-46(50)36-15-19-38(20-16-36)52-30-10-6-8-12-32-54-44(48)34(3)4/h13-28H,1,3,5-12,29-32H2,2,4H3
InChIKeyQLMHMPDRJNUFES-UHFFFAOYSA-N
XLogP10.03
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.89
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
[2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate
CID 162261446
[2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate
CID 162105577
[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
CID 58019596
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate
CID 101260763
[2,3,5,6-tetrafluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 159742028
(4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 102381222
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 58785408
[3,5-difluoro-4-[4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoyl]oxyphenyl] 4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoate
CID 157350087
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate
CID 139409087

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
The IUPAC name of [4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate (CID 142733207) is [4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate.
What is the SMILES notation for [4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
The canonical SMILES for [4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate is C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(Oc3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C(=C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
The InChIKey is QLMHMPDRJNUFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50O11/c1-33(2)43(47)53-31-11-7-5-9-29-51-37-17-13-35(14-18-37)45(49)56-41-25-21-39(22-26-41)55-40-23-27-42(28-24-40)57-46(50)36-15-19-38(20-16-36)52-30-10-6-8-12-32-54-44(48)34(3)4/h13-28H,1,3,5-12,29-32H2,2,4H3.
What are the key properties of [4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate has a molecular weight of 778.89 g/mol, XLogP of 10.03, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate is sourced from PubChem (CID 142733207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).