1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene

C23H31BrO2 — CID 102394345

IUPAC1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
SMILESCCCCCCOc1ccc(-c2ccc(OCCCCCBr)cc2)cc1
InChIInChI=1S/C23H31BrO2/c1-2-3-4-7-18-25-22-13-9-20(10-14-22)21-11-15-23(16-12-21)26-19-8-5-6-17-24/h9-16H,2-8,17-19H2,1H3
InChIKeyFQDTUHNESISIGI-UHFFFAOYSA-N
MW419.40 g/mol
LogP7.26
Rot. Bonds13

About 1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene

1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene (PubChem CID 102394345) has the molecular formula C23H31BrO2 and a molecular weight of 419.40 g/mol. Its IUPAC name is 1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene.

Molecular Properties

Compound Name1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
PubChem CID102394345
Molecular FormulaC23H31BrO2
Molecular Weight419.40 g/mol
Exact Mass418.15
IUPAC Name1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
SMILESCCCCCCOc1ccc(-c2ccc(OCCCCCBr)cc2)cc1
InChIInChI=1S/C23H31BrO2/c1-2-3-4-7-18-25-22-13-9-20(10-14-22)21-11-15-23(16-12-21)26-19-8-5-6-17-24/h9-16H,2-8,17-19H2,1H3
InChIKeyFQDTUHNESISIGI-UHFFFAOYSA-N
XLogP7.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(5-bromopentoxy)-4-(4-hexoxyphenyl)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-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-(8-bromooctoxy)-4-octylbenzene
CID 71362088
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
1-[4-[4-(6-bromohexoxy)phenyl]phenyl]-2,3-difluoro-4-octoxybenzene
CID 71442474
1,4-dipentoxybenzene
CID 18314717
4-(4-hexoxyphenyl)benzenethiol
CID 70387562
4-(4-heptoxyphenyl)benzenethiol
CID 70387971

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene?
The IUPAC name of 1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene (CID 102394345) is 1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene.
What is the SMILES notation for 1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene?
The canonical SMILES for 1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene is CCCCCCOc1ccc(-c2ccc(OCCCCCBr)cc2)cc1.
What is the InChIKey of 1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene?
The InChIKey is FQDTUHNESISIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrO2/c1-2-3-4-7-18-25-22-13-9-20(10-14-22)21-11-15-23(16-12-21)26-19-8-5-6-17-24/h9-16H,2-8,17-19H2,1H3.
What are the key properties of 1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene?
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene has a molecular weight of 419.40 g/mol, XLogP of 7.26, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene is sourced from PubChem (CID 102394345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).