5-(3,4-dimethoxy-5-pentadecylphenyl)-1-heptadecyl-2,3-dimethoxybenzene

C48H82O4 — CID 86127224

IUPAC5-(3,4-dimethoxy-5-pentadecylphenyl)-1-heptadecyl-2,3-dimethoxybenzene
SMILESCCCCCCCCCCCCCCCCCc1cc(-c2cc(CCCCCCCCCCCCCCC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C48H82O4/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-42-38-44(40-46(50-4)48(42)52-6)43-37-41(47(51-5)45(39-43)49-3)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2/h37-40H,7-36H2,1-6H3
InChIKeyKUKHRLXDMGWJOI-UHFFFAOYSA-N
MW723.18 g/mol
LogP15.44
Rot. Bonds35

About 5-(3,4-dimethoxy-5-pentadecylphenyl)-1-heptadecyl-2,3-dimethoxybenzene

5-(3,4-dimethoxy-5-pentadecylphenyl)-1-heptadecyl-2,3-dimethoxybenzene (PubChem CID 86127224) has the molecular formula C48H82O4 and a molecular weight of 723.18 g/mol. Its IUPAC name is 5-(3,4-dimethoxy-5-pentadecylphenyl)-1-heptadecyl-2,3-dimethoxybenzene.

Molecular Properties

Compound Name5-(3,4-dimethoxy-5-pentadecylphenyl)-1-heptadecyl-2,3-dimethoxybenzene
PubChem CID86127224
Molecular FormulaC48H82O4
Molecular Weight723.18 g/mol
Exact Mass722.62
IUPAC Name5-(3,4-dimethoxy-5-pentadecylphenyl)-1-heptadecyl-2,3-dimethoxybenzene
SMILESCCCCCCCCCCCCCCCCCc1cc(-c2cc(CCCCCCCCCCCCCCC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C48H82O4/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-42-38-44(40-46(50-4)48(42)52-6)43-37-41(47(51-5)45(39-43)49-3)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2/h37-40H,7-36H2,1-6H3
InChIKeyKUKHRLXDMGWJOI-UHFFFAOYSA-N
XLogP15.44
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.18
LogP ≤ 515.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(3,4-dimethoxy-5-pentadecylphenyl)-1-heptadecyl-2,3-dimethoxybenzene 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

5-[(2R)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-1,2-dimethoxy-3-pentadecylbenzene
CID 163048093
(3-hexyl-2,6-dimethoxyphenyl)boronic acid
CID 66930879
5-heptadecyl-2,3-dimethoxyphenol
CID 11794867
1-methoxy-2-tetradecylbenzene
CID 69169530
1-decyl-2,4-dimethoxybenzene
CID 524862
2,4-dimethoxy-1-tetradecylbenzene
CID 54383579
2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene
CID 20661278
3-(2,5-dimethoxy-4-pentylphenyl)propan-1-amine
CID 176899183
1-(2,3-dimethoxy-4-pentadecylphenyl)-2,3-dimethoxy-4-pentadecylbenzene
CID 86127214
1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene
CID 15849833
4-bromo-2-hexyl-6-methoxyphenol
CID 20721135
N-hexyl-3,4,5-trimethoxyaniline
CID 28876878

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxy-5-pentadecylphenyl)-1-heptadecyl-2,3-dimethoxybenzene?
The IUPAC name of 5-(3,4-dimethoxy-5-pentadecylphenyl)-1-heptadecyl-2,3-dimethoxybenzene (CID 86127224) is 5-(3,4-dimethoxy-5-pentadecylphenyl)-1-heptadecyl-2,3-dimethoxybenzene.
What is the SMILES notation for 5-(3,4-dimethoxy-5-pentadecylphenyl)-1-heptadecyl-2,3-dimethoxybenzene?
The canonical SMILES for 5-(3,4-dimethoxy-5-pentadecylphenyl)-1-heptadecyl-2,3-dimethoxybenzene is CCCCCCCCCCCCCCCCCc1cc(-c2cc(CCCCCCCCCCCCCCC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of 5-(3,4-dimethoxy-5-pentadecylphenyl)-1-heptadecyl-2,3-dimethoxybenzene?
The InChIKey is KUKHRLXDMGWJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H82O4/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-42-38-44(40-46(50-4)48(42)52-6)43-37-41(47(51-5)45(39-43)49-3)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2/h37-40H,7-36H2,1-6H3.
What are the key properties of 5-(3,4-dimethoxy-5-pentadecylphenyl)-1-heptadecyl-2,3-dimethoxybenzene?
5-(3,4-dimethoxy-5-pentadecylphenyl)-1-heptadecyl-2,3-dimethoxybenzene has a molecular weight of 723.18 g/mol, XLogP of 15.44, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxy-5-pentadecylphenyl)-1-heptadecyl-2,3-dimethoxybenzene is sourced from PubChem (CID 86127224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).