1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one

C28H32O3 — CID 141320093

IUPAC1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one
SMILESCCCCCCCC(=O)c1ccc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C28H32O3/c1-2-3-4-5-12-17-27(29)26-19-18-25(30-21-23-13-8-6-9-14-23)20-28(26)31-22-24-15-10-7-11-16-24/h6-11,13-16,18-20H,2-5,12,17,21-22H2,1H3
InChIKeyDWODOVAUFUESTN-UHFFFAOYSA-N
MW416.56 g/mol
LogP7.39
Rot. Bonds13

About 1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one

1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one (PubChem CID 141320093) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is 1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one.

Molecular Properties

Compound Name1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one
PubChem CID141320093
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Name1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one
SMILESCCCCCCCC(=O)c1ccc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C28H32O3/c1-2-3-4-5-12-17-27(29)26-19-18-25(30-21-23-13-8-6-9-14-23)20-28(26)31-22-24-15-10-7-11-16-24/h6-11,13-16,18-20H,2-5,12,17,21-22H2,1H3
InChIKeyDWODOVAUFUESTN-UHFFFAOYSA-N
XLogP7.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 57.39
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

2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone
CID 139559458
2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic acid
CID 141320094
2,4-bis(phenylmethoxy)-1-undecoxybenzene
CID 172808268
1-(2-decoxy-5-phenylmethoxyphenyl)ethanone
CID 86036913
[2-(3-methoxy-3-oxopropanoyl)phenyl] 4-decoxy-2-phenylmethoxybenzoate
CID 54322254
1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one
CID 14873626
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
2-(2-nonanoyl-3-phenylmethoxyphenyl)acetic acid
CID 141184822
pentyl 2-(2-butanoyl-4-phenylmethoxyphenyl)acetate
CID 141184811
[4-(4-phenylmethoxyphenyl)phenyl] nonanoate
CID 101126804
2-(1-fluorodecyl)-4-phenylmethoxybenzoic acid
CID 67798718
phenoxymethylbenzene;tetradecane
CID 175006528

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one?
The IUPAC name of 1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one (CID 141320093) is 1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one.
What is the SMILES notation for 1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one?
The canonical SMILES for 1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one is CCCCCCCC(=O)c1ccc(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one?
The InChIKey is DWODOVAUFUESTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O3/c1-2-3-4-5-12-17-27(29)26-19-18-25(30-21-23-13-8-6-9-14-23)20-28(26)31-22-24-15-10-7-11-16-24/h6-11,13-16,18-20H,2-5,12,17,21-22H2,1H3.
What are the key properties of 1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one?
1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one has a molecular weight of 416.56 g/mol, XLogP of 7.39, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one is sourced from PubChem (CID 141320093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).