4-[4-(4-azidobutyl)phenyl]-1-[4-(butoxymethyl)phenyl]-2-fluorobenzene

C27H30FN3O — CID 118135378

IUPAC4-[4-(4-azidobutyl)phenyl]-1-[4-(butoxymethyl)phenyl]-2-fluorobenzene
SMILESCCCCOCc1ccc(-c2ccc(-c3ccc(CCCCN=[N+]=[N-])cc3)cc2F)cc1
InChIInChI=1S/C27H30FN3O/c1-2-3-18-32-20-22-9-13-24(14-10-22)26-16-15-25(19-27(26)28)23-11-7-21(8-12-23)6-4-5-17-30-31-29/h7-16,19H,2-6,17-18,20H2,1H3
InChIKeyMJXOQPKARBUIOD-UHFFFAOYSA-N
MW431.56 g/mol
LogP8.11
Rot. Bonds12

About 4-[4-(4-azidobutyl)phenyl]-1-[4-(butoxymethyl)phenyl]-2-fluorobenzene

4-[4-(4-azidobutyl)phenyl]-1-[4-(butoxymethyl)phenyl]-2-fluorobenzene (PubChem CID 118135378) has the molecular formula C27H30FN3O and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-[4-(4-azidobutyl)phenyl]-1-[4-(butoxymethyl)phenyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-[4-(4-azidobutyl)phenyl]-1-[4-(butoxymethyl)phenyl]-2-fluorobenzene
PubChem CID118135378
Molecular FormulaC27H30FN3O
Molecular Weight431.56 g/mol
Exact Mass431.24
IUPAC Name4-[4-(4-azidobutyl)phenyl]-1-[4-(butoxymethyl)phenyl]-2-fluorobenzene
SMILESCCCCOCc1ccc(-c2ccc(-c3ccc(CCCCN=[N+]=[N-])cc3)cc2F)cc1
InChIInChI=1S/C27H30FN3O/c1-2-3-18-32-20-22-9-13-24(14-10-22)26-16-15-25(19-27(26)28)23-11-7-21(8-12-23)6-4-5-17-30-31-29/h7-16,19H,2-6,17-18,20H2,1H3
InChIKeyMJXOQPKARBUIOD-UHFFFAOYSA-N
XLogP8.11
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-[4-(4-azidobutyl)phenyl]-1-[4-(butoxymethyl)phenyl]-2-fluorobenzene 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

2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene
CID 132552752
1,4-bis(4-butylphenyl)-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;4-(4-butylphenyl)-2-fluoro-1-(4-pentylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;2-fluoro-1,4-bis(4-pentylphenyl)benzene;2-fluoro-4-(4-pentylphenyl)-1-(4-propylphenyl)benzene
CID 167612803
1,4-bis(4-butylphenyl)-2-fluorobenzene;4-(4-butylphenyl)-1-(4-ethylphenyl)-2-fluorobenzene;4-(4-butylphenyl)-2-fluoro-1-(4-methylphenyl)benzene;1-(4-butylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;4-(4-butylphenyl)-2-fluoro-1-(4-pentylphenyl)benzene;1-(4-butylphenyl)-2-fluoro-4-(4-propylphenyl)benzene;4-(4-butylphenyl)-2-fluoro-1-(4-propylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;2-fluoro-1,4-bis(4-propylphenyl)benzene;2-fluoro-1-(4-methylphenyl)-4-(4-pentylphenyl)benzene;2-fluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene;2-fluoro-4-(4-pentylphenyl)-1-(4-propylphenyl)benzene
CID 159443405
1-(4-butylphenyl)-4-(4-ethylphenyl)-2-fluorobenzene;4-(4-ethylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 161123973
2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-methylbenzene
CID 174355858
1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene
CID 126611194
2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene
CID 88868580
2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenol
CID 139457352
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]aniline
CID 142281352
1-butoxy-2,3-difluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1-butoxy-2,3-difluoro-4-[3-fluoro-4-(4-propylphenyl)phenyl]benzene;1-butoxy-4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorobenzene;1-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-4-ethoxy-2,3-difluorobenzene;1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-ethoxy-2,3-difluorobenzene;1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 159733897

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-azidobutyl)phenyl]-1-[4-(butoxymethyl)phenyl]-2-fluorobenzene?
The IUPAC name of 4-[4-(4-azidobutyl)phenyl]-1-[4-(butoxymethyl)phenyl]-2-fluorobenzene (CID 118135378) is 4-[4-(4-azidobutyl)phenyl]-1-[4-(butoxymethyl)phenyl]-2-fluorobenzene.
What is the SMILES notation for 4-[4-(4-azidobutyl)phenyl]-1-[4-(butoxymethyl)phenyl]-2-fluorobenzene?
The canonical SMILES for 4-[4-(4-azidobutyl)phenyl]-1-[4-(butoxymethyl)phenyl]-2-fluorobenzene is CCCCOCc1ccc(-c2ccc(-c3ccc(CCCCN=[N+]=[N-])cc3)cc2F)cc1.
What is the InChIKey of 4-[4-(4-azidobutyl)phenyl]-1-[4-(butoxymethyl)phenyl]-2-fluorobenzene?
The InChIKey is MJXOQPKARBUIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O/c1-2-3-18-32-20-22-9-13-24(14-10-22)26-16-15-25(19-27(26)28)23-11-7-21(8-12-23)6-4-5-17-30-31-29/h7-16,19H,2-6,17-18,20H2,1H3.
What are the key properties of 4-[4-(4-azidobutyl)phenyl]-1-[4-(butoxymethyl)phenyl]-2-fluorobenzene?
4-[4-(4-azidobutyl)phenyl]-1-[4-(butoxymethyl)phenyl]-2-fluorobenzene has a molecular weight of 431.56 g/mol, XLogP of 8.11, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-azidobutyl)phenyl]-1-[4-(butoxymethyl)phenyl]-2-fluorobenzene is sourced from PubChem (CID 118135378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).