[4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate

C47H70O4 — CID 15044521

IUPAC[4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(C)c1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C47H70O4/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-38-49-40(3)41-30-36-46(37-31-41)51-47(48)44-28-26-42(27-29-44)43-32-34-45(35-33-43)50-39-24-9-7-5-2/h26-37,40H,4-25,38-39H2,1-3H3
InChIKeyHPHZQTVWTGKJDL-UHFFFAOYSA-N
MW699.07 g/mol
LogP14.65
Rot. Bonds30

About [4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate

[4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate (PubChem CID 15044521) has the molecular formula C47H70O4 and a molecular weight of 699.07 g/mol. Its IUPAC name is [4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate
PubChem CID15044521
Molecular FormulaC47H70O4
Molecular Weight699.07 g/mol
Exact Mass698.53
IUPAC Name[4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(C)c1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C47H70O4/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-38-49-40(3)41-30-36-46(37-31-41)51-47(48)44-28-26-42(27-29-44)43-32-34-45(35-33-43)50-39-24-9-7-5-2/h26-37,40H,4-25,38-39H2,1-3H3
InChIKeyHPHZQTVWTGKJDL-UHFFFAOYSA-N
XLogP14.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.07
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate
CID 15044551
[4-(1-hexoxyethyl)phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 15044537
(4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate
CID 57195388
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
(4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate
CID 57025059
(4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate
CID 67923120
1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene
CID 139694022
1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene
CID 139693934
1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene
CID 139693575
1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene
CID 139693522

Frequently Asked Questions

What is the IUPAC name of [4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate?
The IUPAC name of [4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate (CID 15044521) is [4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate.
What is the SMILES notation for [4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate?
The canonical SMILES for [4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate is CCCCCCCCCCCCCCCCCCCCOC(C)c1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate?
The InChIKey is HPHZQTVWTGKJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H70O4/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-38-49-40(3)41-30-36-46(37-31-41)51-47(48)44-28-26-42(27-29-44)43-32-34-45(35-33-43)50-39-24-9-7-5-2/h26-37,40H,4-25,38-39H2,1-3H3.
What are the key properties of [4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate?
[4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate has a molecular weight of 699.07 g/mol, XLogP of 14.65, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate is sourced from PubChem (CID 15044521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).