1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one

C48H78O3 — CID 71345622

IUPAC1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1ccc(Oc2ccc(C(=O)CCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C48H78O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-47(49)43-35-39-45(40-36-43)51-46-41-37-44(38-42-46)48(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34H2,1-2H3
InChIKeyCVBSEOCRUOBDPC-UHFFFAOYSA-N
MW703.15 g/mol
LogP16.37
Rot. Bonds36

About 1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one

1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one (PubChem CID 71345622) has the molecular formula C48H78O3 and a molecular weight of 703.15 g/mol. Its IUPAC name is 1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one.

Molecular Properties

Compound Name1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one
PubChem CID71345622
Molecular FormulaC48H78O3
Molecular Weight703.15 g/mol
Exact Mass702.60
IUPAC Name1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1ccc(Oc2ccc(C(=O)CCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C48H78O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-47(49)43-35-39-45(40-36-43)51-46-41-37-44(38-42-46)48(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34H2,1-2H3
InChIKeyCVBSEOCRUOBDPC-UHFFFAOYSA-N
XLogP16.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.15
LogP ≤ 516.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
1-(4-ethoxyphenyl)dodecan-1-one
CID 146006535
(4-undecanoylphenyl) dihydrogen phosphite
CID 174776002
1-[4-(2-hydroxyethoxy)phenyl]decan-1-one
CID 43833904
1-(4-cyclopropyloxyphenyl)nonan-1-one
CID 115812846
2-(4-nonanoylphenoxy)acetic acid
CID 139757126
1-[4-(trifluoromethoxy)phenyl]nonan-1-one
CID 114966864
2-(4-decanoylphenoxy)acetic acid
CID 606645
(4-nonanoylphenyl) dihydrogen phosphate
CID 171472641
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one?
The IUPAC name of 1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one (CID 71345622) is 1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one.
What is the SMILES notation for 1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one?
The canonical SMILES for 1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one is CCCCCCCCCCCCCCCCCC(=O)c1ccc(Oc2ccc(C(=O)CCCCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one?
The InChIKey is CVBSEOCRUOBDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H78O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-47(49)43-35-39-45(40-36-43)51-46-41-37-44(38-42-46)48(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34H2,1-2H3.
What are the key properties of 1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one?
1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one has a molecular weight of 703.15 g/mol, XLogP of 16.37, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one is sourced from PubChem (CID 71345622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).