(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate

C29H34O5 — CID 70438933

IUPAC(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
SMILESCCCCCCC(C)Oc1ccc(OC(=O)c2ccc(-c3ccc(OCCO)cc3)cc2)cc1
InChIInChI=1S/C29H34O5/c1-3-4-5-6-7-22(2)33-27-16-18-28(19-17-27)34-29(31)25-10-8-23(9-11-25)24-12-14-26(15-13-24)32-21-20-30/h8-19,22,30H,3-7,20-21H2,1-2H3
InChIKeySSYSTYAZOWQYLT-UHFFFAOYSA-N
MW462.59 g/mol
LogP6.68
Rot. Bonds13

About (4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate

(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate (PubChem CID 70438933) has the molecular formula C29H34O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is (4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate.

Molecular Properties

Compound Name(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
PubChem CID70438933
Molecular FormulaC29H34O5
Molecular Weight462.59 g/mol
Exact Mass462.24
IUPAC Name(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
SMILESCCCCCCC(C)Oc1ccc(OC(=O)c2ccc(-c3ccc(OCCO)cc3)cc2)cc1
InChIInChI=1S/C29H34O5/c1-3-4-5-6-7-22(2)33-27-16-18-28(19-17-27)34-29(31)25-10-8-23(9-11-25)24-12-14-26(15-13-24)32-21-20-30/h8-19,22,30H,3-7,20-21H2,1-2H3
InChIKeySSYSTYAZOWQYLT-UHFFFAOYSA-N
XLogP6.68
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
[4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858794
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
[4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137825
[4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate
CID 100914032
[4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137827
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate
CID 54149036
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 67948233
[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960

Frequently Asked Questions

What is the IUPAC name of (4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate?
The IUPAC name of (4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate (CID 70438933) is (4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate.
What is the SMILES notation for (4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate?
The canonical SMILES for (4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate is CCCCCCC(C)Oc1ccc(OC(=O)c2ccc(-c3ccc(OCCO)cc3)cc2)cc1.
What is the InChIKey of (4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate?
The InChIKey is SSYSTYAZOWQYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O5/c1-3-4-5-6-7-22(2)33-27-16-18-28(19-17-27)34-29(31)25-10-8-23(9-11-25)24-12-14-26(15-13-24)32-21-20-30/h8-19,22,30H,3-7,20-21H2,1-2H3.
What are the key properties of (4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate?
(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate has a molecular weight of 462.59 g/mol, XLogP of 6.68, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate is sourced from PubChem (CID 70438933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).