butyl 2,5-bis[[4-[2-[6-(6-hydroxyhexoxy)naphthalen-2-yl]ethynyl]benzoyl]oxy]benzoate

C61H58O10 — CID 168916997

IUPACbutyl 2,5-bis[[4-[2-[6-(6-hydroxyhexoxy)naphthalen-2-yl]ethynyl]benzoyl]oxy]benzoate
SMILESCCCCOC(=O)c1cc(OC(=O)c2ccc(C#Cc3ccc4cc(OCCCCCCO)ccc4c3)cc2)ccc1OC(=O)c1ccc(C#Cc2ccc3cc(OCCCCCCO)ccc3c2)cc1
InChIInChI=1S/C61H58O10/c1-2-3-36-69-61(66)57-43-56(70-59(64)48-22-16-44(17-23-48)12-14-46-20-26-52-41-54(30-28-50(52)39-46)67-37-10-6-4-8-34-62)32-33-58(57)71-60(65)49-24-18-45(19-25-49)13-15-47-21-27-53-42-55(31-29-51(53)40-47)68-38-11-7-5-9-35-63/h16-33,39-43,62-63H,2-11,34-38H2,1H3
InChIKeyAKPRYHIEBLTQJX-UHFFFAOYSA-N
MW951.12 g/mol
LogP12.05
Rot. Bonds22

About butyl 2,5-bis[[4-[2-[6-(6-hydroxyhexoxy)naphthalen-2-yl]ethynyl]benzoyl]oxy]benzoate

butyl 2,5-bis[[4-[2-[6-(6-hydroxyhexoxy)naphthalen-2-yl]ethynyl]benzoyl]oxy]benzoate (PubChem CID 168916997) has the molecular formula C61H58O10 and a molecular weight of 951.12 g/mol. Its IUPAC name is butyl 2,5-bis[[4-[2-[6-(6-hydroxyhexoxy)naphthalen-2-yl]ethynyl]benzoyl]oxy]benzoate.

Molecular Properties

Compound Namebutyl 2,5-bis[[4-[2-[6-(6-hydroxyhexoxy)naphthalen-2-yl]ethynyl]benzoyl]oxy]benzoate
PubChem CID168916997
Molecular FormulaC61H58O10
Molecular Weight951.12 g/mol
Exact Mass950.40
IUPAC Namebutyl 2,5-bis[[4-[2-[6-(6-hydroxyhexoxy)naphthalen-2-yl]ethynyl]benzoyl]oxy]benzoate
SMILESCCCCOC(=O)c1cc(OC(=O)c2ccc(C#Cc3ccc4cc(OCCCCCCO)ccc4c3)cc2)ccc1OC(=O)c1ccc(C#Cc2ccc3cc(OCCCCCCO)ccc3c2)cc1
InChIInChI=1S/C61H58O10/c1-2-3-36-69-61(66)57-43-56(70-59(64)48-22-16-44(17-23-48)12-14-46-20-26-52-41-54(30-28-50(52)39-46)67-37-10-6-4-8-34-62)32-33-58(57)71-60(65)49-24-18-45(19-25-49)13-15-47-21-27-53-42-55(31-29-51(53)40-47)68-38-11-7-5-9-35-63/h16-33,39-43,62-63H,2-11,34-38H2,1H3
InChIKeyAKPRYHIEBLTQJX-UHFFFAOYSA-N
XLogP12.05
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.12
LogP ≤ 512.05
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze butyl 2,5-bis[[4-[2-[6-(6-hydroxyhexoxy)naphthalen-2-yl]ethynyl]benzoyl]oxy]benzoate 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
methyl 5-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]benzoyl]oxy-2-(4-iodobenzoyl)oxybenzoate
CID 168916969
2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 91941191
4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate
CID 58895340
[11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate
CID 101166363
[3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate
CID 14511967
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
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
2-(4-pentan-2-yloxycarbonylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 102000231
but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate
CID 91941188

Frequently Asked Questions

What is the IUPAC name of butyl 2,5-bis[[4-[2-[6-(6-hydroxyhexoxy)naphthalen-2-yl]ethynyl]benzoyl]oxy]benzoate?
The IUPAC name of butyl 2,5-bis[[4-[2-[6-(6-hydroxyhexoxy)naphthalen-2-yl]ethynyl]benzoyl]oxy]benzoate (CID 168916997) is butyl 2,5-bis[[4-[2-[6-(6-hydroxyhexoxy)naphthalen-2-yl]ethynyl]benzoyl]oxy]benzoate.
What is the SMILES notation for butyl 2,5-bis[[4-[2-[6-(6-hydroxyhexoxy)naphthalen-2-yl]ethynyl]benzoyl]oxy]benzoate?
The canonical SMILES for butyl 2,5-bis[[4-[2-[6-(6-hydroxyhexoxy)naphthalen-2-yl]ethynyl]benzoyl]oxy]benzoate is CCCCOC(=O)c1cc(OC(=O)c2ccc(C#Cc3ccc4cc(OCCCCCCO)ccc4c3)cc2)ccc1OC(=O)c1ccc(C#Cc2ccc3cc(OCCCCCCO)ccc3c2)cc1.
What is the InChIKey of butyl 2,5-bis[[4-[2-[6-(6-hydroxyhexoxy)naphthalen-2-yl]ethynyl]benzoyl]oxy]benzoate?
The InChIKey is AKPRYHIEBLTQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H58O10/c1-2-3-36-69-61(66)57-43-56(70-59(64)48-22-16-44(17-23-48)12-14-46-20-26-52-41-54(30-28-50(52)39-46)67-37-10-6-4-8-34-62)32-33-58(57)71-60(65)49-24-18-45(19-25-49)13-15-47-21-27-53-42-55(31-29-51(53)40-47)68-38-11-7-5-9-35-63/h16-33,39-43,62-63H,2-11,34-38H2,1H3.
What are the key properties of butyl 2,5-bis[[4-[2-[6-(6-hydroxyhexoxy)naphthalen-2-yl]ethynyl]benzoyl]oxy]benzoate?
butyl 2,5-bis[[4-[2-[6-(6-hydroxyhexoxy)naphthalen-2-yl]ethynyl]benzoyl]oxy]benzoate has a molecular weight of 951.12 g/mol, XLogP of 12.05, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,5-bis[[4-[2-[6-(6-hydroxyhexoxy)naphthalen-2-yl]ethynyl]benzoyl]oxy]benzoate is sourced from PubChem (CID 168916997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).