bis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate

C49H44O8 — CID 100930737

IUPACbis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate
SMILESO=C(CCCCCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(-c3ccccc3)cc2)cc1)Oc1ccc(C(=O)Oc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C49H44O8/c50-46(54-42-32-24-40(25-33-42)48(52)56-44-28-20-38(21-29-44)36-14-8-6-9-15-36)18-12-4-2-1-3-5-13-19-47(51)55-43-34-26-41(27-35-43)49(53)57-45-30-22-39(23-31-45)37-16-10-7-11-17-37/h6-11,14-17,20-35H,1-5,12-13,18-19H2
InChIKeyMJJKNAXLSSSGPG-UHFFFAOYSA-N
MW760.88 g/mol
LogP11.48
Rot. Bonds18

About bis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate

bis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate (PubChem CID 100930737) has the molecular formula C49H44O8 and a molecular weight of 760.88 g/mol. Its IUPAC name is bis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate.

Molecular Properties

Compound Namebis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate
PubChem CID100930737
Molecular FormulaC49H44O8
Molecular Weight760.88 g/mol
Exact Mass760.30
IUPAC Namebis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate
SMILESO=C(CCCCCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(-c3ccccc3)cc2)cc1)Oc1ccc(C(=O)Oc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C49H44O8/c50-46(54-42-32-24-40(25-33-42)48(52)56-44-28-20-38(21-29-44)36-14-8-6-9-15-36)18-12-4-2-1-3-5-13-19-47(51)55-43-34-26-41(27-35-43)49(53)57-45-30-22-39(23-31-45)37-16-10-7-11-17-37/h6-11,14-17,20-35H,1-5,12-13,18-19H2
InChIKeyMJJKNAXLSSSGPG-UHFFFAOYSA-N
XLogP11.48
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.88
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

diphenyl nonanedioate
CID 18428919
10-O-(4-phenylphenyl) 1-O-propyl decanedioate
CID 91725705
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
2-[4-(12-bromododecanoyloxy)benzoyl]oxybenzoic acid
CID 56621486
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
benzyl 4-(12-bromododecanoyloxy)benzoate
CID 139781199
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672
bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate
CID 139709844
(4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate
CID 19181931
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922

Frequently Asked Questions

What is the IUPAC name of bis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate?
The IUPAC name of bis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate (CID 100930737) is bis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate.
What is the SMILES notation for bis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate?
The canonical SMILES for bis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate is O=C(CCCCCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(-c3ccccc3)cc2)cc1)Oc1ccc(C(=O)Oc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of bis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate?
The InChIKey is MJJKNAXLSSSGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44O8/c50-46(54-42-32-24-40(25-33-42)48(52)56-44-28-20-38(21-29-44)36-14-8-6-9-15-36)18-12-4-2-1-3-5-13-19-47(51)55-43-34-26-41(27-35-43)49(53)57-45-30-22-39(23-31-45)37-16-10-7-11-17-37/h6-11,14-17,20-35H,1-5,12-13,18-19H2.
What are the key properties of bis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate?
bis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate has a molecular weight of 760.88 g/mol, XLogP of 11.48, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate is sourced from PubChem (CID 100930737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).