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

C39H42IO10P — CID 170242786

IUPAC[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-iodophosphanyloxyhexoxy)benzoate
SMILESO=C(Oc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCCCOPI)cc3)cc2)cc1)c1ccc(OCCCCCCO)cc1
InChIInChI=1S/C39H42IO10P/c40-51-47-28-8-4-3-7-27-46-33-15-9-29(10-16-33)37(42)48-34-19-13-31(14-20-34)39(44)50-36-23-21-35(22-24-36)49-38(43)30-11-17-32(18-12-30)45-26-6-2-1-5-25-41/h9-24,41,51H,1-8,25-28H2
InChIKeyOWNVOWWXOPPBAN-UHFFFAOYSA-N
MW828.63 g/mol
LogP9.18
Rot. Bonds22

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

[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-iodophosphanyloxyhexoxy)benzoate (PubChem CID 170242786) has the molecular formula C39H42IO10P and a molecular weight of 828.63 g/mol. Its IUPAC name is [4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-iodophosphanyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-iodophosphanyloxyhexoxy)benzoate
PubChem CID170242786
Molecular FormulaC39H42IO10P
Molecular Weight828.63 g/mol
Exact Mass828.16
IUPAC Name[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-iodophosphanyloxyhexoxy)benzoate
SMILESO=C(Oc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCCCOPI)cc3)cc2)cc1)c1ccc(OCCCCCCO)cc1
InChIInChI=1S/C39H42IO10P/c40-51-47-28-8-4-3-7-27-46-33-15-9-29(10-16-33)37(42)48-34-19-13-31(14-20-34)39(44)50-36-23-21-35(22-24-36)49-38(43)30-11-17-32(18-12-30)45-26-6-2-1-5-25-41/h9-24,41,51H,1-8,25-28H2
InChIKeyOWNVOWWXOPPBAN-UHFFFAOYSA-N
XLogP9.18
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.63
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-iodophosphanyloxyhexoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate
CID 164936549
[4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate
CID 67639962
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-iodophosphanyloxyhexoxy)benzoate?
The IUPAC name of [4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-iodophosphanyloxyhexoxy)benzoate (CID 170242786) is [4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-iodophosphanyloxyhexoxy)benzoate.
What is the SMILES notation for [4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-iodophosphanyloxyhexoxy)benzoate?
The canonical SMILES for [4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-iodophosphanyloxyhexoxy)benzoate is O=C(Oc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCCCOPI)cc3)cc2)cc1)c1ccc(OCCCCCCO)cc1.
What is the InChIKey of [4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-iodophosphanyloxyhexoxy)benzoate?
The InChIKey is OWNVOWWXOPPBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42IO10P/c40-51-47-28-8-4-3-7-27-46-33-15-9-29(10-16-33)37(42)48-34-19-13-31(14-20-34)39(44)50-36-23-21-35(22-24-36)49-38(43)30-11-17-32(18-12-30)45-26-6-2-1-5-25-41/h9-24,41,51H,1-8,25-28H2.
What are the key properties of [4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-iodophosphanyloxyhexoxy)benzoate?
[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-iodophosphanyloxyhexoxy)benzoate has a molecular weight of 828.63 g/mol, XLogP of 9.18, 22 rotatable bonds, 1 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-iodophosphanyloxyhexoxy)benzoate is sourced from PubChem (CID 170242786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).