(2-pentadecan-4-yloxyphenyl) 4-(4-octadecan-2-ylphenyl)benzoate

C52H80O3 — CID 139681052

IUPAC(2-pentadecan-4-yloxyphenyl) 4-(4-octadecan-2-ylphenyl)benzoate
SMILESCCCCCCCCCCCCCCCCC(C)c1ccc(-c2ccc(C(=O)Oc3ccccc3OC(CCC)CCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C52H80O3/c1-5-8-10-12-14-16-17-18-19-20-22-23-25-27-32-44(4)45-36-38-46(39-37-45)47-40-42-48(43-41-47)52(53)55-51-35-30-29-34-50(51)54-49(31-7-3)33-28-26-24-21-15-13-11-9-6-2/h29-30,34-44,49H,5-28,31-33H2,1-4H3
InChIKeyVZHVEHVWXUADKC-UHFFFAOYSA-N
MW753.21 g/mol
LogP17.02
Rot. Bonds33

About (2-pentadecan-4-yloxyphenyl) 4-(4-octadecan-2-ylphenyl)benzoate

(2-pentadecan-4-yloxyphenyl) 4-(4-octadecan-2-ylphenyl)benzoate (PubChem CID 139681052) has the molecular formula C52H80O3 and a molecular weight of 753.21 g/mol. Its IUPAC name is (2-pentadecan-4-yloxyphenyl) 4-(4-octadecan-2-ylphenyl)benzoate.

Molecular Properties

Compound Name(2-pentadecan-4-yloxyphenyl) 4-(4-octadecan-2-ylphenyl)benzoate
PubChem CID139681052
Molecular FormulaC52H80O3
Molecular Weight753.21 g/mol
Exact Mass752.61
IUPAC Name(2-pentadecan-4-yloxyphenyl) 4-(4-octadecan-2-ylphenyl)benzoate
SMILESCCCCCCCCCCCCCCCCC(C)c1ccc(-c2ccc(C(=O)Oc3ccccc3OC(CCC)CCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C52H80O3/c1-5-8-10-12-14-16-17-18-19-20-22-23-25-27-32-44(4)45-36-38-46(39-37-45)47-40-42-48(43-41-47)52(53)55-51-35-30-29-34-50(51)54-49(31-7-3)33-28-26-24-21-15-13-11-9-6-2/h29-30,34-44,49H,5-28,31-33H2,1-4H3
InChIKeyVZHVEHVWXUADKC-UHFFFAOYSA-N
XLogP17.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.21
LogP ≤ 517.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2-dodecan-4-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
CID 54548892
(2-pentan-2-yloxyphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate
CID 23165806
(4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate
CID 57320669
[4-[(2R)-nonan-2-yl]phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 139715977
(4-propylphenyl) 4-(4-heptan-2-ylphenyl)benzoate
CID 22089464
(4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate
CID 57250896
(4-pentylphenyl) 4-octan-2-ylbenzoate
CID 158623539
(4-pentadecan-4-yloxyphenyl) 4-(1-methoxyethyl)benzoate
CID 57155670
3-(4-decan-4-yloxybenzoyl)oxy-4-phenylbenzoic acid
CID 22288037
(4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate
CID 57073973
decan-4-yl benzoate
CID 13141769
phenyl 4-pentan-2-ylbenzoate
CID 57043329

Frequently Asked Questions

What is the IUPAC name of (2-pentadecan-4-yloxyphenyl) 4-(4-octadecan-2-ylphenyl)benzoate?
The IUPAC name of (2-pentadecan-4-yloxyphenyl) 4-(4-octadecan-2-ylphenyl)benzoate (CID 139681052) is (2-pentadecan-4-yloxyphenyl) 4-(4-octadecan-2-ylphenyl)benzoate.
What is the SMILES notation for (2-pentadecan-4-yloxyphenyl) 4-(4-octadecan-2-ylphenyl)benzoate?
The canonical SMILES for (2-pentadecan-4-yloxyphenyl) 4-(4-octadecan-2-ylphenyl)benzoate is CCCCCCCCCCCCCCCCC(C)c1ccc(-c2ccc(C(=O)Oc3ccccc3OC(CCC)CCCCCCCCCCC)cc2)cc1.
What is the InChIKey of (2-pentadecan-4-yloxyphenyl) 4-(4-octadecan-2-ylphenyl)benzoate?
The InChIKey is VZHVEHVWXUADKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H80O3/c1-5-8-10-12-14-16-17-18-19-20-22-23-25-27-32-44(4)45-36-38-46(39-37-45)47-40-42-48(43-41-47)52(53)55-51-35-30-29-34-50(51)54-49(31-7-3)33-28-26-24-21-15-13-11-9-6-2/h29-30,34-44,49H,5-28,31-33H2,1-4H3.
What are the key properties of (2-pentadecan-4-yloxyphenyl) 4-(4-octadecan-2-ylphenyl)benzoate?
(2-pentadecan-4-yloxyphenyl) 4-(4-octadecan-2-ylphenyl)benzoate has a molecular weight of 753.21 g/mol, XLogP of 17.02, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pentadecan-4-yloxyphenyl) 4-(4-octadecan-2-ylphenyl)benzoate is sourced from PubChem (CID 139681052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).