1-(1-butoxyethyl)-4-(4-heptoxyphenyl)benzene

C25H36O2 — CID 139693505

IUPAC1-(1-butoxyethyl)-4-(4-heptoxyphenyl)benzene
SMILESCCCCCCCOc1ccc(-c2ccc(C(C)OCCCC)cc2)cc1
InChIInChI=1S/C25H36O2/c1-4-6-8-9-10-20-27-25-17-15-24(16-18-25)23-13-11-22(12-14-23)21(3)26-19-7-5-2/h11-18,21H,4-10,19-20H2,1-3H3
InChIKeyHXABORKXGRPNRM-UHFFFAOYSA-N
MW368.56 g/mol
LogP7.58
Rot. Bonds13

About 1-(1-butoxyethyl)-4-(4-heptoxyphenyl)benzene

1-(1-butoxyethyl)-4-(4-heptoxyphenyl)benzene (PubChem CID 139693505) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is 1-(1-butoxyethyl)-4-(4-heptoxyphenyl)benzene.

Molecular Properties

Compound Name1-(1-butoxyethyl)-4-(4-heptoxyphenyl)benzene
PubChem CID139693505
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Name1-(1-butoxyethyl)-4-(4-heptoxyphenyl)benzene
SMILESCCCCCCCOc1ccc(-c2ccc(C(C)OCCCC)cc2)cc1
InChIInChI=1S/C25H36O2/c1-4-6-8-9-10-20-27-25-17-15-24(16-18-25)23-13-11-22(12-14-23)21(3)26-19-7-5-2/h11-18,21H,4-10,19-20H2,1-3H3
InChIKeyHXABORKXGRPNRM-UHFFFAOYSA-N
XLogP7.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-butoxyethyl)-4-(4-heptoxyphenyl)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-butoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene
CID 139693996
1-nonoxy-4-[4-(1-nonoxyethyl)phenyl]benzene
CID 139693545
1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene
CID 139693575
1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene
CID 139693522
1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene
CID 139694022
1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene
CID 139693934
1-(1-decoxyethyl)-4-(4-tetradecoxyphenyl)benzene
CID 139694062
1-octoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene
CID 139693484
1-heptoxy-4-[4-(1-tridecoxyethyl)phenyl]benzene
CID 139694064
1-(1-decoxyethyl)-4-(4-hexoxyphenyl)benzene
CID 139693548
1-(1-pentoxyethyl)-4-(4-tridecoxyphenyl)benzene
CID 139693623
1-(1-decoxyethyl)-4-(4-propoxyphenyl)benzene
CID 139693864

Frequently Asked Questions

What is the IUPAC name of 1-(1-butoxyethyl)-4-(4-heptoxyphenyl)benzene?
The IUPAC name of 1-(1-butoxyethyl)-4-(4-heptoxyphenyl)benzene (CID 139693505) is 1-(1-butoxyethyl)-4-(4-heptoxyphenyl)benzene.
What is the SMILES notation for 1-(1-butoxyethyl)-4-(4-heptoxyphenyl)benzene?
The canonical SMILES for 1-(1-butoxyethyl)-4-(4-heptoxyphenyl)benzene is CCCCCCCOc1ccc(-c2ccc(C(C)OCCCC)cc2)cc1.
What is the InChIKey of 1-(1-butoxyethyl)-4-(4-heptoxyphenyl)benzene?
The InChIKey is HXABORKXGRPNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O2/c1-4-6-8-9-10-20-27-25-17-15-24(16-18-25)23-13-11-22(12-14-23)21(3)26-19-7-5-2/h11-18,21H,4-10,19-20H2,1-3H3.
What are the key properties of 1-(1-butoxyethyl)-4-(4-heptoxyphenyl)benzene?
1-(1-butoxyethyl)-4-(4-heptoxyphenyl)benzene has a molecular weight of 368.56 g/mol, XLogP of 7.58, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butoxyethyl)-4-(4-heptoxyphenyl)benzene is sourced from PubChem (CID 139693505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).