2,3-difluoro-1-[[4-(3-fluoro-4-pent-4-enoxyphenyl)phenyl]methoxy]-4-methylbenzene

C25H23F3O2 — CID 58140653

IUPAC2,3-difluoro-1-[[4-(3-fluoro-4-pent-4-enoxyphenyl)phenyl]methoxy]-4-methylbenzene
SMILESC=CCCCOc1ccc(-c2ccc(COc3ccc(C)c(F)c3F)cc2)cc1F
InChIInChI=1S/C25H23F3O2/c1-3-4-5-14-29-22-13-11-20(15-21(22)26)19-9-7-18(8-10-19)16-30-23-12-6-17(2)24(27)25(23)28/h3,6-13,15H,1,4-5,14,16H2,2H3
InChIKeyCETDOGFNGCKQEV-UHFFFAOYSA-N
MW412.45 g/mol
LogP7.00
Rot. Bonds9

About 2,3-difluoro-1-[[4-(3-fluoro-4-pent-4-enoxyphenyl)phenyl]methoxy]-4-methylbenzene

2,3-difluoro-1-[[4-(3-fluoro-4-pent-4-enoxyphenyl)phenyl]methoxy]-4-methylbenzene (PubChem CID 58140653) has the molecular formula C25H23F3O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2,3-difluoro-1-[[4-(3-fluoro-4-pent-4-enoxyphenyl)phenyl]methoxy]-4-methylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[[4-(3-fluoro-4-pent-4-enoxyphenyl)phenyl]methoxy]-4-methylbenzene
PubChem CID58140653
Molecular FormulaC25H23F3O2
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name2,3-difluoro-1-[[4-(3-fluoro-4-pent-4-enoxyphenyl)phenyl]methoxy]-4-methylbenzene
SMILESC=CCCCOc1ccc(-c2ccc(COc3ccc(C)c(F)c3F)cc2)cc1F
InChIInChI=1S/C25H23F3O2/c1-3-4-5-14-29-22-13-11-20(15-21(22)26)19-9-7-18(8-10-19)16-30-23-12-6-17(2)24(27)25(23)28/h3,6-13,15H,1,4-5,14,16H2,2H3
InChIKeyCETDOGFNGCKQEV-UHFFFAOYSA-N
XLogP7.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-2-fluoro-4-[4-(4-pent-4-enoxyphenyl)phenyl]benzene
CID 69031311
1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430722
N-[(3-fluoro-4-pent-4-enoxyphenyl)methyl]ethanamine
CID 107686829
2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene
CID 58140915
2-fluoro-4-(3-fluoro-4-hexoxyphenyl)-1-phenylmethoxybenzene
CID 19430958
2-(4-but-3-enoxy-2-fluorophenyl)-5-[(2,3-difluoro-4-methylphenoxy)methyl]pyrimidine
CID 58141516
2,3-difluoro-1-[4-[(2-fluoro-4-propylphenoxy)methyl]phenyl]-4-methylbenzene
CID 58140637
2,3-difluoro-1-methyl-4-phenylmethoxybenzene
CID 57470603
1-butoxy-4-[4-(4-ethylphenyl)phenyl]-2-fluorobenzene
CID 23391143
2,3-difluoro-1-methyl-4-[4-(4-pent-4-enoxyphenyl)phenyl]benzene
CID 69030505
1-[2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429787
2,4-dimethyl-1-pent-4-enoxybenzene
CID 64763519

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[[4-(3-fluoro-4-pent-4-enoxyphenyl)phenyl]methoxy]-4-methylbenzene?
The IUPAC name of 2,3-difluoro-1-[[4-(3-fluoro-4-pent-4-enoxyphenyl)phenyl]methoxy]-4-methylbenzene (CID 58140653) is 2,3-difluoro-1-[[4-(3-fluoro-4-pent-4-enoxyphenyl)phenyl]methoxy]-4-methylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[[4-(3-fluoro-4-pent-4-enoxyphenyl)phenyl]methoxy]-4-methylbenzene?
The canonical SMILES for 2,3-difluoro-1-[[4-(3-fluoro-4-pent-4-enoxyphenyl)phenyl]methoxy]-4-methylbenzene is C=CCCCOc1ccc(-c2ccc(COc3ccc(C)c(F)c3F)cc2)cc1F.
What is the InChIKey of 2,3-difluoro-1-[[4-(3-fluoro-4-pent-4-enoxyphenyl)phenyl]methoxy]-4-methylbenzene?
The InChIKey is CETDOGFNGCKQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O2/c1-3-4-5-14-29-22-13-11-20(15-21(22)26)19-9-7-18(8-10-19)16-30-23-12-6-17(2)24(27)25(23)28/h3,6-13,15H,1,4-5,14,16H2,2H3.
What are the key properties of 2,3-difluoro-1-[[4-(3-fluoro-4-pent-4-enoxyphenyl)phenyl]methoxy]-4-methylbenzene?
2,3-difluoro-1-[[4-(3-fluoro-4-pent-4-enoxyphenyl)phenyl]methoxy]-4-methylbenzene has a molecular weight of 412.45 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[[4-(3-fluoro-4-pent-4-enoxyphenyl)phenyl]methoxy]-4-methylbenzene is sourced from PubChem (CID 58140653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).