[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate

C39H42O10 — CID 164936549

IUPAC[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate
SMILESO=C(Oc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCCCO)cc3)cc2)cc1)c1ccc(OCCCCCCO)cc1
InChIInChI=1S/C39H42O10/c40-25-5-1-3-7-27-45-32-15-9-29(10-16-32)37(42)47-34-19-13-31(14-20-34)39(44)49-36-23-21-35(22-24-36)48-38(43)30-11-17-33(18-12-30)46-28-8-4-2-6-26-41/h9-24,40-41H,1-8,25-28H2
InChIKeyJFCTUAATDCHROM-UHFFFAOYSA-N
MW670.76 g/mol
LogP7.21
Rot. Bonds20

About [4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate

[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate (PubChem CID 164936549) has the molecular formula C39H42O10 and a molecular weight of 670.76 g/mol. Its IUPAC name is [4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate
PubChem CID164936549
Molecular FormulaC39H42O10
Molecular Weight670.76 g/mol
Exact Mass670.28
IUPAC Name[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate
SMILESO=C(Oc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCCCO)cc3)cc2)cc1)c1ccc(OCCCCCCO)cc1
InChIInChI=1S/C39H42O10/c40-25-5-1-3-7-27-45-32-15-9-29(10-16-32)37(42)47-34-19-13-31(14-20-34)39(44)49-36-23-21-35(22-24-36)48-38(43)30-11-17-33(18-12-30)46-28-8-4-2-6-26-41/h9-24,40-41H,1-8,25-28H2
InChIKeyJFCTUAATDCHROM-UHFFFAOYSA-N
XLogP7.21
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.76
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

[4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate
CID 67639962
[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-iodophosphanyloxyhexoxy)benzoate
CID 170242786
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
2-hydroxyethyl 4-(6-hydroxyhexoxy)benzoate
CID 126733121
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
[4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate
CID 144631711

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate?
The IUPAC name of [4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate (CID 164936549) is [4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate.
What is the SMILES notation for [4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate?
The canonical SMILES for [4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate is O=C(Oc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCCCO)cc3)cc2)cc1)c1ccc(OCCCCCCO)cc1.
What is the InChIKey of [4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate?
The InChIKey is JFCTUAATDCHROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42O10/c40-25-5-1-3-7-27-45-32-15-9-29(10-16-32)37(42)47-34-19-13-31(14-20-34)39(44)49-36-23-21-35(22-24-36)48-38(43)30-11-17-33(18-12-30)46-28-8-4-2-6-26-41/h9-24,40-41H,1-8,25-28H2.
What are the key properties of [4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate?
[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate has a molecular weight of 670.76 g/mol, XLogP of 7.21, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate is sourced from PubChem (CID 164936549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).