bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonyl-2-methoxyphenyl] hexanedioate

C68H78O14 — CID 139709823

IUPACbis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonyl-2-methoxyphenyl] hexanedioate
SMILESCCCCCCCCC(C)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)CCCCC(=O)Oc4ccc(C(=O)Oc5ccc(-c6ccc(C(=O)OC(C)CCCCCCCC)cc6)cc5)cc4OC)c(OC)c3)cc2)cc1
InChIInChI=1S/C68H78O14/c1-7-9-11-13-15-17-21-47(3)77-65(71)53-29-25-49(26-30-53)51-33-39-57(40-34-51)79-67(73)55-37-43-59(61(45-55)75-5)81-63(69)23-19-20-24-64(70)82-60-44-38-56(46-62(60)76-6)68(74)80-58-41-35-52(36-42-58)50-27-31-54(32-28-50)66(72)78-48(4)22-18-16-14-12-10-8-2/h25-48H,7-24H2,1-6H3
InChIKeyVXQBDIAHYBOQIX-UHFFFAOYSA-N
MW1119.36 g/mol
LogP16.14
Rot. Bonds33

About bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonyl-2-methoxyphenyl] hexanedioate

bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonyl-2-methoxyphenyl] hexanedioate (PubChem CID 139709823) has the molecular formula C68H78O14 and a molecular weight of 1119.36 g/mol. Its IUPAC name is bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonyl-2-methoxyphenyl] hexanedioate.

Molecular Properties

Compound Namebis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonyl-2-methoxyphenyl] hexanedioate
PubChem CID139709823
Molecular FormulaC68H78O14
Molecular Weight1119.36 g/mol
Exact Mass1118.54
IUPAC Namebis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonyl-2-methoxyphenyl] hexanedioate
SMILESCCCCCCCCC(C)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)CCCCC(=O)Oc4ccc(C(=O)Oc5ccc(-c6ccc(C(=O)OC(C)CCCCCCCC)cc6)cc5)cc4OC)c(OC)c3)cc2)cc1
InChIInChI=1S/C68H78O14/c1-7-9-11-13-15-17-21-47(3)77-65(71)53-29-25-49(26-30-53)51-33-39-57(40-34-51)79-67(73)55-37-43-59(61(45-55)75-5)81-63(69)23-19-20-24-64(70)82-60-44-38-56(46-62(60)76-6)68(74)80-58-41-35-52(36-42-58)50-27-31-54(32-28-50)66(72)78-48(4)22-18-16-14-12-10-8-2/h25-48H,7-24H2,1-6H3
InChIKeyVXQBDIAHYBOQIX-UHFFFAOYSA-N
XLogP16.14
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.36
LogP ≤ 516.14
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'}

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Related Compounds

bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate
CID 139709844
octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate
CID 54442503
octan-2-yl 4-(4-decanoyloxyphenyl)benzoate
CID 54556233
bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate
CID 101349877
(4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate
CID 54071970
pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate
CID 54554284
[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-[[5-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonyl-2-octoxyphenyl]methyl]-4-octoxybenzoate
CID 102507423
[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate
CID 101068006
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate
CID 102152096

Frequently Asked Questions

What is the IUPAC name of bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonyl-2-methoxyphenyl] hexanedioate?
The IUPAC name of bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonyl-2-methoxyphenyl] hexanedioate (CID 139709823) is bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonyl-2-methoxyphenyl] hexanedioate.
What is the SMILES notation for bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonyl-2-methoxyphenyl] hexanedioate?
The canonical SMILES for bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonyl-2-methoxyphenyl] hexanedioate is CCCCCCCCC(C)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)CCCCC(=O)Oc4ccc(C(=O)Oc5ccc(-c6ccc(C(=O)OC(C)CCCCCCCC)cc6)cc5)cc4OC)c(OC)c3)cc2)cc1.
What is the InChIKey of bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonyl-2-methoxyphenyl] hexanedioate?
The InChIKey is VXQBDIAHYBOQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H78O14/c1-7-9-11-13-15-17-21-47(3)77-65(71)53-29-25-49(26-30-53)51-33-39-57(40-34-51)79-67(73)55-37-43-59(61(45-55)75-5)81-63(69)23-19-20-24-64(70)82-60-44-38-56(46-62(60)76-6)68(74)80-58-41-35-52(36-42-58)50-27-31-54(32-28-50)66(72)78-48(4)22-18-16-14-12-10-8-2/h25-48H,7-24H2,1-6H3.
What are the key properties of bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonyl-2-methoxyphenyl] hexanedioate?
bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonyl-2-methoxyphenyl] hexanedioate has a molecular weight of 1119.36 g/mol, XLogP of 16.14, 33 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonyl-2-methoxyphenyl] hexanedioate is sourced from PubChem (CID 139709823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).