1-butan-2-yl-4-[1-[2-(2-pentylphenoxy)ethoxy]ethoxy]benzene

C25H36O3 — CID 59950376

IUPAC1-butan-2-yl-4-[1-[2-(2-pentylphenoxy)ethoxy]ethoxy]benzene
SMILESCCCCCc1ccccc1OCCOC(C)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/C25H36O3/c1-5-7-8-11-23-12-9-10-13-25(23)27-19-18-26-21(4)28-24-16-14-22(15-17-24)20(3)6-2/h9-10,12-17,20-21H,5-8,11,18-19H2,1-4H3
InChIKeyXGCRYUDESQEFQL-UHFFFAOYSA-N
MW384.56 g/mol
LogP6.75
Rot. Bonds13

About 1-butan-2-yl-4-[1-[2-(2-pentylphenoxy)ethoxy]ethoxy]benzene

1-butan-2-yl-4-[1-[2-(2-pentylphenoxy)ethoxy]ethoxy]benzene (PubChem CID 59950376) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1-[2-(2-pentylphenoxy)ethoxy]ethoxy]benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-[1-[2-(2-pentylphenoxy)ethoxy]ethoxy]benzene
PubChem CID59950376
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name1-butan-2-yl-4-[1-[2-(2-pentylphenoxy)ethoxy]ethoxy]benzene
SMILESCCCCCc1ccccc1OCCOC(C)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/C25H36O3/c1-5-7-8-11-23-12-9-10-13-25(23)27-19-18-26-21(4)28-24-16-14-22(15-17-24)20(3)6-2/h9-10,12-17,20-21H,5-8,11,18-19H2,1-4H3
InChIKeyXGCRYUDESQEFQL-UHFFFAOYSA-N
XLogP6.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-4-[1-[2-(2-pentylphenoxy)ethoxy]ethoxy]benzene 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-butan-2-yl-4-(1-butoxyethoxy)benzene
CID 18739256
1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene
CID 58037077
1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene
CID 21363315
[3-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]naphthalen-2-yl]methanol
CID 58030816
1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene
CID 59687778
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-heptyl-2-octadecoxybenzene
CID 139667653
1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 90919923
1-[2-(2-nonylphenoxy)ethoxy]propan-2-ol
CID 71396064
1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-2-methylnaphthalene
CID 20722033
1-butyl-2-nonoxybenzene
CID 118255282
1-decyl-2-(6-octoxyheptoxy)benzene
CID 57153605

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[1-[2-(2-pentylphenoxy)ethoxy]ethoxy]benzene?
The IUPAC name of 1-butan-2-yl-4-[1-[2-(2-pentylphenoxy)ethoxy]ethoxy]benzene (CID 59950376) is 1-butan-2-yl-4-[1-[2-(2-pentylphenoxy)ethoxy]ethoxy]benzene.
What is the SMILES notation for 1-butan-2-yl-4-[1-[2-(2-pentylphenoxy)ethoxy]ethoxy]benzene?
The canonical SMILES for 1-butan-2-yl-4-[1-[2-(2-pentylphenoxy)ethoxy]ethoxy]benzene is CCCCCc1ccccc1OCCOC(C)Oc1ccc(C(C)CC)cc1.
What is the InChIKey of 1-butan-2-yl-4-[1-[2-(2-pentylphenoxy)ethoxy]ethoxy]benzene?
The InChIKey is XGCRYUDESQEFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O3/c1-5-7-8-11-23-12-9-10-13-25(23)27-19-18-26-21(4)28-24-16-14-22(15-17-24)20(3)6-2/h9-10,12-17,20-21H,5-8,11,18-19H2,1-4H3.
What are the key properties of 1-butan-2-yl-4-[1-[2-(2-pentylphenoxy)ethoxy]ethoxy]benzene?
1-butan-2-yl-4-[1-[2-(2-pentylphenoxy)ethoxy]ethoxy]benzene has a molecular weight of 384.56 g/mol, XLogP of 6.75, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[1-[2-(2-pentylphenoxy)ethoxy]ethoxy]benzene is sourced from PubChem (CID 59950376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).