methyl 5-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]benzoyl]oxy-2-(4-iodobenzoyl)oxybenzoate

C36H31IO8 — CID 168916969

IUPACmethyl 5-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]benzoyl]oxy-2-(4-iodobenzoyl)oxybenzoate
SMILESCOC(=O)c1cc(OC(=O)c2ccc(C#Cc3ccc(OCCCCCCO)cc3)cc2)ccc1OC(=O)c1ccc(I)cc1
InChIInChI=1S/C36H31IO8/c1-42-36(41)32-24-31(20-21-33(32)45-35(40)28-14-16-29(37)17-15-28)44-34(39)27-12-8-25(9-13-27)6-7-26-10-18-30(19-11-26)43-23-5-3-2-4-22-38/h8-21,24,38H,2-5,22-23H2,1H3
InChIKeyZUDWBHHKJJBJJW-UHFFFAOYSA-N
MW718.54 g/mol
LogP6.85
Rot. Bonds12

About methyl 5-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]benzoyl]oxy-2-(4-iodobenzoyl)oxybenzoate

methyl 5-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]benzoyl]oxy-2-(4-iodobenzoyl)oxybenzoate (PubChem CID 168916969) has the molecular formula C36H31IO8 and a molecular weight of 718.54 g/mol. Its IUPAC name is methyl 5-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]benzoyl]oxy-2-(4-iodobenzoyl)oxybenzoate.

Molecular Properties

Compound Namemethyl 5-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]benzoyl]oxy-2-(4-iodobenzoyl)oxybenzoate
PubChem CID168916969
Molecular FormulaC36H31IO8
Molecular Weight718.54 g/mol
Exact Mass718.11
IUPAC Namemethyl 5-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]benzoyl]oxy-2-(4-iodobenzoyl)oxybenzoate
SMILESCOC(=O)c1cc(OC(=O)c2ccc(C#Cc3ccc(OCCCCCCO)cc3)cc2)ccc1OC(=O)c1ccc(I)cc1
InChIInChI=1S/C36H31IO8/c1-42-36(41)32-24-31(20-21-33(32)45-35(40)28-14-16-29(37)17-15-28)44-34(39)27-12-8-25(9-13-27)6-7-26-10-18-30(19-11-26)43-23-5-3-2-4-22-38/h8-21,24,38H,2-5,22-23H2,1H3
InChIKeyZUDWBHHKJJBJJW-UHFFFAOYSA-N
XLogP6.85
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.54
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 5-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]benzoyl]oxy-2-(4-iodobenzoyl)oxybenzoate with MolForge

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Related Compounds

butyl 2-[4-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]benzoyl]oxy-5-(4-iodobenzoyl)oxybenzoate
CID 168917005
butyl 2,5-bis[[4-[2-[6-(6-hydroxyhexoxy)naphthalen-2-yl]ethynyl]benzoyl]oxy]benzoate
CID 168916997
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 167242789
[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate
CID 164936549
methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 154605424
[3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate
CID 14511967
methyl 5-[4-[4-(4-butoxyphenyl)benzoyl]oxybenzoyl]oxy-2-ethoxybenzoate
CID 89354017
2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
CID 86195892
8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate
CID 168916957
[4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate
CID 67639962
methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate
CID 134472267

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]benzoyl]oxy-2-(4-iodobenzoyl)oxybenzoate?
The IUPAC name of methyl 5-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]benzoyl]oxy-2-(4-iodobenzoyl)oxybenzoate (CID 168916969) is methyl 5-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]benzoyl]oxy-2-(4-iodobenzoyl)oxybenzoate.
What is the SMILES notation for methyl 5-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]benzoyl]oxy-2-(4-iodobenzoyl)oxybenzoate?
The canonical SMILES for methyl 5-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]benzoyl]oxy-2-(4-iodobenzoyl)oxybenzoate is COC(=O)c1cc(OC(=O)c2ccc(C#Cc3ccc(OCCCCCCO)cc3)cc2)ccc1OC(=O)c1ccc(I)cc1.
What is the InChIKey of methyl 5-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]benzoyl]oxy-2-(4-iodobenzoyl)oxybenzoate?
The InChIKey is ZUDWBHHKJJBJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31IO8/c1-42-36(41)32-24-31(20-21-33(32)45-35(40)28-14-16-29(37)17-15-28)44-34(39)27-12-8-25(9-13-27)6-7-26-10-18-30(19-11-26)43-23-5-3-2-4-22-38/h8-21,24,38H,2-5,22-23H2,1H3.
What are the key properties of methyl 5-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]benzoyl]oxy-2-(4-iodobenzoyl)oxybenzoate?
methyl 5-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]benzoyl]oxy-2-(4-iodobenzoyl)oxybenzoate has a molecular weight of 718.54 g/mol, XLogP of 6.85, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]benzoyl]oxy-2-(4-iodobenzoyl)oxybenzoate is sourced from PubChem (CID 168916969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).