1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one

C30H34O2 — CID 4202714

IUPAC1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
SMILESCCCCCC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)CCCCC)cc3)cc2)cc1
InChIInChI=1S/C30H34O2/c1-3-5-7-9-29(31)27-19-15-25(16-20-27)23-11-13-24(14-12-23)26-17-21-28(22-18-26)30(32)10-8-6-4-2/h11-22H,3-10H2,1-2H3
InChIKeyPZYPYIIOMKXROX-UHFFFAOYSA-N
MW426.60 g/mol
LogP8.55
Rot. Bonds12

About 1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one

1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one (PubChem CID 4202714) has the molecular formula C30H34O2 and a molecular weight of 426.60 g/mol. Its IUPAC name is 1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one.

Molecular Properties

Compound Name1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
PubChem CID4202714
Molecular FormulaC30H34O2
Molecular Weight426.60 g/mol
Exact Mass426.26
IUPAC Name1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
SMILESCCCCCC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)CCCCC)cc3)cc2)cc1
InChIInChI=1S/C30H34O2/c1-3-5-7-9-29(31)27-19-15-25(16-20-27)23-11-13-24(14-12-23)26-17-21-28(22-18-26)30(32)10-8-6-4-2/h11-22H,3-10H2,1-2H3
InChIKeyPZYPYIIOMKXROX-UHFFFAOYSA-N
XLogP8.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-[4-(4-acetylphenyl)phenyl]pentan-1-one
CID 10989623
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
1-[4-(4-propylphenyl)phenyl]pentan-1-one
CID 142331606
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
CID 139210791
1-(4-chlorophenyl)heptan-1-one
CID 12510889
1-phenylheptadecan-1-one
CID 577626
1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one
CID 71345622
1-(4-tert-butylphenyl)dodecan-1-one
CID 146005513
1-(4-propylphenyl)decan-1-one
CID 65449493

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one?
The IUPAC name of 1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one (CID 4202714) is 1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one.
What is the SMILES notation for 1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one?
The canonical SMILES for 1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one is CCCCCC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)CCCCC)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one?
The InChIKey is PZYPYIIOMKXROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O2/c1-3-5-7-9-29(31)27-19-15-25(16-20-27)23-11-13-24(14-12-23)26-17-21-28(22-18-26)30(32)10-8-6-4-2/h11-22H,3-10H2,1-2H3.
What are the key properties of 1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one?
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one has a molecular weight of 426.60 g/mol, XLogP of 8.55, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one is sourced from PubChem (CID 4202714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).