2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid

C42H43NO9 — CID 22709074

IUPAC2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)c(C(=O)O)c2)cc1
InChIInChI=1S/C42H43NO9/c1-2-40(44)51-28-10-6-4-8-26-49-36-21-17-34(18-22-36)42(47)52-37-23-24-39(38(29-37)41(45)46)50-27-9-5-3-7-25-48-35-19-15-33(16-20-35)32-13-11-31(30-43)12-14-32/h2,11-24,29H,1,3-10,25-28H2,(H,45,46)
InChIKeyMIIRTUFSPBVJKN-UHFFFAOYSA-N
MW705.80 g/mol
LogP8.83
Rot. Bonds22

About 2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid

2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid (PubChem CID 22709074) has the molecular formula C42H43NO9 and a molecular weight of 705.80 g/mol. Its IUPAC name is 2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
PubChem CID22709074
Molecular FormulaC42H43NO9
Molecular Weight705.80 g/mol
Exact Mass705.29
IUPAC Name2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)c(C(=O)O)c2)cc1
InChIInChI=1S/C42H43NO9/c1-2-40(44)51-28-10-6-4-8-26-49-36-21-17-34(18-22-36)42(47)52-37-23-24-39(38(29-37)41(45)46)50-27-9-5-3-7-25-48-35-19-15-33(16-20-35)32-13-11-31(30-43)12-14-32/h2,11-24,29H,1,3-10,25-28H2,(H,45,46)
InChIKeyMIIRTUFSPBVJKN-UHFFFAOYSA-N
XLogP8.83
TPSA141.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.80
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate
CID 168916957
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
bicyclo[2.2.0]hexa-1,3,5-triene;2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoic acid;4-ethynylbenzamide
CID 175185614
[4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 158835098
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
[4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 18979510
[4-(7-prop-2-enoyloxyheptoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401535
[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401537
2-(4-cyanobenzoyl)oxy-5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxybenzoic acid
CID 90870909

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid?
The IUPAC name of 2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid (CID 22709074) is 2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid.
What is the SMILES notation for 2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid?
The canonical SMILES for 2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid?
The InChIKey is MIIRTUFSPBVJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43NO9/c1-2-40(44)51-28-10-6-4-8-26-49-36-21-17-34(18-22-36)42(47)52-37-23-24-39(38(29-37)41(45)46)50-27-9-5-3-7-25-48-35-19-15-33(16-20-35)32-13-11-31(30-43)12-14-32/h2,11-24,29H,1,3-10,25-28H2,(H,45,46).
What are the key properties of 2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid?
2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid has a molecular weight of 705.80 g/mol, XLogP of 8.83, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid is sourced from PubChem (CID 22709074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).