butyl 2-[4-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]benzoyl]oxy-5-(4-iodobenzoyl)oxybenzoate

C36H31IO8 — CID 168917005

IUPACbutyl 2-[4-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]benzoyl]oxy-5-(4-iodobenzoyl)oxybenzoate
SMILESCCCCOC(=O)c1cc(OC(=O)c2ccc(I)cc2)ccc1OC(=O)c1ccc(C#Cc2ccc(OCCCO)cc2)cc1
InChIInChI=1S/C36H31IO8/c1-2-3-22-43-36(41)32-24-31(44-34(39)28-13-15-29(37)16-14-28)19-20-33(32)45-35(40)27-11-7-25(8-12-27)5-6-26-9-17-30(18-10-26)42-23-4-21-38/h7-20,24,38H,2-4,21-23H2,1H3
InChIKeyHAUBKNFNKQIVIB-UHFFFAOYSA-N
MW718.54 g/mol
LogP6.85
Rot. Bonds12

About butyl 2-[4-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]benzoyl]oxy-5-(4-iodobenzoyl)oxybenzoate

butyl 2-[4-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]benzoyl]oxy-5-(4-iodobenzoyl)oxybenzoate (PubChem CID 168917005) has the molecular formula C36H31IO8 and a molecular weight of 718.54 g/mol. Its IUPAC name is butyl 2-[4-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]benzoyl]oxy-5-(4-iodobenzoyl)oxybenzoate.

Molecular Properties

Compound Namebutyl 2-[4-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]benzoyl]oxy-5-(4-iodobenzoyl)oxybenzoate
PubChem CID168917005
Molecular FormulaC36H31IO8
Molecular Weight718.54 g/mol
Exact Mass718.11
IUPAC Namebutyl 2-[4-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]benzoyl]oxy-5-(4-iodobenzoyl)oxybenzoate
SMILESCCCCOC(=O)c1cc(OC(=O)c2ccc(I)cc2)ccc1OC(=O)c1ccc(C#Cc2ccc(OCCCO)cc2)cc1
InChIInChI=1S/C36H31IO8/c1-2-3-22-43-36(41)32-24-31(44-34(39)28-13-15-29(37)16-14-28)19-20-33(32)45-35(40)27-11-7-25(8-12-27)5-6-26-9-17-30(18-10-26)42-23-4-21-38/h7-20,24,38H,2-4,21-23H2,1H3
InChIKeyHAUBKNFNKQIVIB-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'}

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Related Compounds

butyl 2,5-bis[[4-[2-[6-(6-hydroxyhexoxy)naphthalen-2-yl]ethynyl]benzoyl]oxy]benzoate
CID 168916997
methyl 5-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]benzoyl]oxy-2-(4-iodobenzoyl)oxybenzoate
CID 168916969
4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate
CID 58895340
2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 91941191
2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
CID 86195892
[11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate
CID 101166363
tetradecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate
CID 102253340
pentadecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate
CID 102253334
8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate
CID 168916957
[3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate
CID 14511967
but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate
CID 91941188
2-(4-pentan-2-yloxycarbonylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 102000231

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]benzoyl]oxy-5-(4-iodobenzoyl)oxybenzoate?
The IUPAC name of butyl 2-[4-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]benzoyl]oxy-5-(4-iodobenzoyl)oxybenzoate (CID 168917005) is butyl 2-[4-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]benzoyl]oxy-5-(4-iodobenzoyl)oxybenzoate.
What is the SMILES notation for butyl 2-[4-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]benzoyl]oxy-5-(4-iodobenzoyl)oxybenzoate?
The canonical SMILES for butyl 2-[4-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]benzoyl]oxy-5-(4-iodobenzoyl)oxybenzoate is CCCCOC(=O)c1cc(OC(=O)c2ccc(I)cc2)ccc1OC(=O)c1ccc(C#Cc2ccc(OCCCO)cc2)cc1.
What is the InChIKey of butyl 2-[4-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]benzoyl]oxy-5-(4-iodobenzoyl)oxybenzoate?
The InChIKey is HAUBKNFNKQIVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31IO8/c1-2-3-22-43-36(41)32-24-31(44-34(39)28-13-15-29(37)16-14-28)19-20-33(32)45-35(40)27-11-7-25(8-12-27)5-6-26-9-17-30(18-10-26)42-23-4-21-38/h7-20,24,38H,2-4,21-23H2,1H3.
What are the key properties of butyl 2-[4-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]benzoyl]oxy-5-(4-iodobenzoyl)oxybenzoate?
butyl 2-[4-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]benzoyl]oxy-5-(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 butyl 2-[4-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]benzoyl]oxy-5-(4-iodobenzoyl)oxybenzoate is sourced from PubChem (CID 168917005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).