1,4-dihexadecyl-2-phenoxybenzene

C44H74O — CID 101292199

IUPAC1,4-dihexadecyl-2-phenoxybenzene
SMILESCCCCCCCCCCCCCCCCc1ccc(CCCCCCCCCCCCCCCC)c(Oc2ccccc2)c1
InChIInChI=1S/C44H74O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34-41-38-39-42(44(40-41)45-43-36-32-29-33-37-43)35-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32-33,36-40H,3-28,30-31,34-35H2,1-2H3
InChIKeyFQUDPTSZDAWIMH-UHFFFAOYSA-N
MW619.08 g/mol
LogP15.53
Rot. Bonds32

About 1,4-dihexadecyl-2-phenoxybenzene

1,4-dihexadecyl-2-phenoxybenzene (PubChem CID 101292199) has the molecular formula C44H74O and a molecular weight of 619.08 g/mol. Its IUPAC name is 1,4-dihexadecyl-2-phenoxybenzene.

Molecular Properties

Compound Name1,4-dihexadecyl-2-phenoxybenzene
PubChem CID101292199
Molecular FormulaC44H74O
Molecular Weight619.08 g/mol
Exact Mass618.57
IUPAC Name1,4-dihexadecyl-2-phenoxybenzene
SMILESCCCCCCCCCCCCCCCCc1ccc(CCCCCCCCCCCCCCCC)c(Oc2ccccc2)c1
InChIInChI=1S/C44H74O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34-41-38-39-42(44(40-41)45-43-36-32-29-33-37-43)35-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32-33,36-40H,3-28,30-31,34-35H2,1-2H3
InChIKeyFQUDPTSZDAWIMH-UHFFFAOYSA-N
XLogP15.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.08
LogP ≤ 515.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,4-dihexadecyl-2-phenoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-pentadecyl-2-phenoxybenzene
CID 101290758
1-heptadecyl-2-(4-heptadecylphenoxy)benzene
CID 101292205
4-pentyl-3-phenoxypyridine
CID 173046751
1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318632
sodium;1,2-didodecyl-3-phenoxybenzene;hydride
CID 173221313
1-bromo-2-pentadecyl-4-phenoxybenzene
CID 59297150
1-benzyl-2-(3-pentylphenoxy)benzene
CID 58062192
2-phenoxy-1,3-di(tetradecyl)benzene
CID 101292182
zinc 2-[oxido(disulfido)phosphaniumyl]oxy-1,4-di(pentadecyl)benzene
CID 101318788
zinc 1,4-di(nonyl)-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318651
zinc 1,4-dioctadecyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318860
2-hydroxy-6-phenoxy-4-undecylbenzenesulfonic acid
CID 101295414

Frequently Asked Questions

What is the IUPAC name of 1,4-dihexadecyl-2-phenoxybenzene?
The IUPAC name of 1,4-dihexadecyl-2-phenoxybenzene (CID 101292199) is 1,4-dihexadecyl-2-phenoxybenzene.
What is the SMILES notation for 1,4-dihexadecyl-2-phenoxybenzene?
The canonical SMILES for 1,4-dihexadecyl-2-phenoxybenzene is CCCCCCCCCCCCCCCCc1ccc(CCCCCCCCCCCCCCCC)c(Oc2ccccc2)c1.
What is the InChIKey of 1,4-dihexadecyl-2-phenoxybenzene?
The InChIKey is FQUDPTSZDAWIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H74O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34-41-38-39-42(44(40-41)45-43-36-32-29-33-37-43)35-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32-33,36-40H,3-28,30-31,34-35H2,1-2H3.
What are the key properties of 1,4-dihexadecyl-2-phenoxybenzene?
1,4-dihexadecyl-2-phenoxybenzene has a molecular weight of 619.08 g/mol, XLogP of 15.53, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihexadecyl-2-phenoxybenzene is sourced from PubChem (CID 101292199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).