(4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate

C38H52O4 — CID 57250896

IUPAC(4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate
SMILESCCCCCCCCCOC(C)c1ccc(-c2ccc(C(=O)Oc3ccc(OC(CCC)CCCC)cc3)cc2)cc1
InChIInChI=1S/C38H52O4/c1-5-8-10-11-12-13-14-29-40-30(4)31-17-19-32(20-18-31)33-21-23-34(24-22-33)38(39)42-37-27-25-36(26-28-37)41-35(15-7-3)16-9-6-2/h17-28,30,35H,5-16,29H2,1-4H3
InChIKeyKAAGUFXAMLDOAL-UHFFFAOYSA-N
MW572.83 g/mol
LogP11.14
Rot. Bonds20

About (4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate

(4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate (PubChem CID 57250896) has the molecular formula C38H52O4 and a molecular weight of 572.83 g/mol. Its IUPAC name is (4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate.

Molecular Properties

Compound Name(4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate
PubChem CID57250896
Molecular FormulaC38H52O4
Molecular Weight572.83 g/mol
Exact Mass572.39
IUPAC Name(4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate
SMILESCCCCCCCCCOC(C)c1ccc(-c2ccc(C(=O)Oc3ccc(OC(CCC)CCCC)cc3)cc2)cc1
InChIInChI=1S/C38H52O4/c1-5-8-10-11-12-13-14-29-40-30(4)31-17-19-32(20-18-31)33-21-23-34(24-22-33)38(39)42-37-27-25-36(26-28-37)41-35(15-7-3)16-9-6-2/h17-28,30,35H,5-16,29H2,1-4H3
InChIKeyKAAGUFXAMLDOAL-UHFFFAOYSA-N
XLogP11.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.83
LogP ≤ 511.14
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-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate
CID 57320669
(4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate
CID 57073973
(4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate
CID 57025059
(4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
CID 57204194
[4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate
CID 15044551
[4-(1-hexoxyethyl)phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 15044537
[4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate
CID 15044521
(4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate
CID 67923120
(4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate
CID 57086678
(4-pentadecan-4-yloxyphenyl) 4-(1-methoxyethyl)benzoate
CID 57155670
(4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate
CID 57195388
(4-butylphenyl) 4-(1-icosoxyethyl)benzoate
CID 56974231

Frequently Asked Questions

What is the IUPAC name of (4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate?
The IUPAC name of (4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate (CID 57250896) is (4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate.
What is the SMILES notation for (4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate?
The canonical SMILES for (4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate is CCCCCCCCCOC(C)c1ccc(-c2ccc(C(=O)Oc3ccc(OC(CCC)CCCC)cc3)cc2)cc1.
What is the InChIKey of (4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate?
The InChIKey is KAAGUFXAMLDOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O4/c1-5-8-10-11-12-13-14-29-40-30(4)31-17-19-32(20-18-31)33-21-23-34(24-22-33)38(39)42-37-27-25-36(26-28-37)41-35(15-7-3)16-9-6-2/h17-28,30,35H,5-16,29H2,1-4H3.
What are the key properties of (4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate?
(4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate has a molecular weight of 572.83 g/mol, XLogP of 11.14, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate is sourced from PubChem (CID 57250896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).