[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone

C28H32O3 — CID 57009230

IUPAC[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone
SMILESCCCCCCCCOc1ccc(C(=O)c2ccc(C(O)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H32O3/c1-2-3-4-5-6-10-21-31-26-19-17-25(18-20-26)28(30)24-15-13-23(14-16-24)27(29)22-11-8-7-9-12-22/h7-9,11-20,27,29H,2-6,10,21H2,1H3
InChIKeyFPOVSPZXTIGOIH-UHFFFAOYSA-N
MW416.56 g/mol
LogP6.74
Rot. Bonds12

About [4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone

[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone (PubChem CID 57009230) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is [4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone
PubChem CID57009230
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Name[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone
SMILESCCCCCCCCOc1ccc(C(=O)c2ccc(C(O)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H32O3/c1-2-3-4-5-6-10-21-31-26-19-17-25(18-20-26)28(30)24-15-13-23(14-16-24)27(29)22-11-8-7-9-12-22/h7-9,11-20,27,29H,2-6,10,21H2,1H3
InChIKeyFPOVSPZXTIGOIH-UHFFFAOYSA-N
XLogP6.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(4-octoxyphenyl)methanol
CID 139262063
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione
CID 3785979
1-phenylpropyl 4-pentoxybenzoate
CID 54114898
[4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone
CID 118461102
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
4-heptoxy-N-(1-phenylpropyl)benzamide
CID 43911534
3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide
CID 154729646
ethane;4-octoxybenzoic acid
CID 144740890
[4-[9-(dimethylamino)nonoxy]phenyl]-phenylmethanone
CID 19760990
(2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone
CID 90192160
1-(4-butoxyphenyl)-2-phenylpropan-1-one
CID 101074435

Frequently Asked Questions

What is the IUPAC name of [4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone?
The IUPAC name of [4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone (CID 57009230) is [4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone.
What is the SMILES notation for [4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone?
The canonical SMILES for [4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone is CCCCCCCCOc1ccc(C(=O)c2ccc(C(O)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone?
The InChIKey is FPOVSPZXTIGOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O3/c1-2-3-4-5-6-10-21-31-26-19-17-25(18-20-26)28(30)24-15-13-23(14-16-24)27(29)22-11-8-7-9-12-22/h7-9,11-20,27,29H,2-6,10,21H2,1H3.
What are the key properties of [4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone?
[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone has a molecular weight of 416.56 g/mol, XLogP of 6.74, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone is sourced from PubChem (CID 57009230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).