4-(8,8-dichloro-4,4-dimethylocta-5,7-dienyl)-1-fluoro-2-phenoxybenzene

C22H23Cl2FO — CID 139608574

IUPAC4-(8,8-dichloro-4,4-dimethylocta-5,7-dienyl)-1-fluoro-2-phenoxybenzene
SMILESCC(C)(C=CC=C(Cl)Cl)CCCc1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C22H23Cl2FO/c1-22(2,15-7-11-21(23)24)14-6-8-17-12-13-19(25)20(16-17)26-18-9-4-3-5-10-18/h3-5,7,9-13,15-16H,6,8,14H2,1-2H3
InChIKeyRIRWOTAIHSNAKY-UHFFFAOYSA-N
MW393.33 g/mol
LogP7.84
Rot. Bonds8

About 4-(8,8-dichloro-4,4-dimethylocta-5,7-dienyl)-1-fluoro-2-phenoxybenzene

4-(8,8-dichloro-4,4-dimethylocta-5,7-dienyl)-1-fluoro-2-phenoxybenzene (PubChem CID 139608574) has the molecular formula C22H23Cl2FO and a molecular weight of 393.33 g/mol. Its IUPAC name is 4-(8,8-dichloro-4,4-dimethylocta-5,7-dienyl)-1-fluoro-2-phenoxybenzene.

Molecular Properties

Compound Name4-(8,8-dichloro-4,4-dimethylocta-5,7-dienyl)-1-fluoro-2-phenoxybenzene
PubChem CID139608574
Molecular FormulaC22H23Cl2FO
Molecular Weight393.33 g/mol
Exact Mass392.11
IUPAC Name4-(8,8-dichloro-4,4-dimethylocta-5,7-dienyl)-1-fluoro-2-phenoxybenzene
SMILESCC(C)(C=CC=C(Cl)Cl)CCCc1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C22H23Cl2FO/c1-22(2,15-7-11-21(23)24)14-6-8-17-12-13-19(25)20(16-17)26-18-9-4-3-5-10-18/h3-5,7,9-13,15-16H,6,8,14H2,1-2H3
InChIKeyRIRWOTAIHSNAKY-UHFFFAOYSA-N
XLogP7.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.33
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(8,8-dichloro-4,4-dimethylocta-5,7-dienyl)-1-fluoro-2-phenoxybenzene?
The IUPAC name of 4-(8,8-dichloro-4,4-dimethylocta-5,7-dienyl)-1-fluoro-2-phenoxybenzene (CID 139608574) is 4-(8,8-dichloro-4,4-dimethylocta-5,7-dienyl)-1-fluoro-2-phenoxybenzene.
What is the SMILES notation for 4-(8,8-dichloro-4,4-dimethylocta-5,7-dienyl)-1-fluoro-2-phenoxybenzene?
The canonical SMILES for 4-(8,8-dichloro-4,4-dimethylocta-5,7-dienyl)-1-fluoro-2-phenoxybenzene is CC(C)(C=CC=C(Cl)Cl)CCCc1ccc(F)c(Oc2ccccc2)c1.
What is the InChIKey of 4-(8,8-dichloro-4,4-dimethylocta-5,7-dienyl)-1-fluoro-2-phenoxybenzene?
The InChIKey is RIRWOTAIHSNAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2FO/c1-22(2,15-7-11-21(23)24)14-6-8-17-12-13-19(25)20(16-17)26-18-9-4-3-5-10-18/h3-5,7,9-13,15-16H,6,8,14H2,1-2H3.
What are the key properties of 4-(8,8-dichloro-4,4-dimethylocta-5,7-dienyl)-1-fluoro-2-phenoxybenzene?
4-(8,8-dichloro-4,4-dimethylocta-5,7-dienyl)-1-fluoro-2-phenoxybenzene has a molecular weight of 393.33 g/mol, XLogP of 7.84, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8,8-dichloro-4,4-dimethylocta-5,7-dienyl)-1-fluoro-2-phenoxybenzene is sourced from PubChem (CID 139608574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).