2,3-difluoro-1-[3-(4-pentylcyclohexyl)prop-2-enoxy]-4-propoxybenzene

C23H34F2O2 — CID 57031515

IUPAC2,3-difluoro-1-[3-(4-pentylcyclohexyl)prop-2-enoxy]-4-propoxybenzene
SMILESCCCCCC1CCC(C=CCOc2ccc(OCCC)c(F)c2F)CC1
InChIInChI=1S/C23H34F2O2/c1-3-5-6-8-18-10-12-19(13-11-18)9-7-17-27-21-15-14-20(26-16-4-2)22(24)23(21)25/h7,9,14-15,18-19H,3-6,8,10-13,16-17H2,1-2H3
InChIKeyDARABFGLYUQBDD-UHFFFAOYSA-N
MW380.52 g/mol
LogP7.08
Rot. Bonds11

About 2,3-difluoro-1-[3-(4-pentylcyclohexyl)prop-2-enoxy]-4-propoxybenzene

2,3-difluoro-1-[3-(4-pentylcyclohexyl)prop-2-enoxy]-4-propoxybenzene (PubChem CID 57031515) has the molecular formula C23H34F2O2 and a molecular weight of 380.52 g/mol. Its IUPAC name is 2,3-difluoro-1-[3-(4-pentylcyclohexyl)prop-2-enoxy]-4-propoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[3-(4-pentylcyclohexyl)prop-2-enoxy]-4-propoxybenzene
PubChem CID57031515
Molecular FormulaC23H34F2O2
Molecular Weight380.52 g/mol
Exact Mass380.25
IUPAC Name2,3-difluoro-1-[3-(4-pentylcyclohexyl)prop-2-enoxy]-4-propoxybenzene
SMILESCCCCCC1CCC(C=CCOc2ccc(OCCC)c(F)c2F)CC1
InChIInChI=1S/C23H34F2O2/c1-3-5-6-8-18-10-12-19(13-11-18)9-7-17-27-21-15-14-20(26-16-4-2)22(24)23(21)25/h7,9,14-15,18-19H,3-6,8,10-13,16-17H2,1-2H3
InChIKeyDARABFGLYUQBDD-UHFFFAOYSA-N
XLogP7.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.52
LogP ≤ 57.08
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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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[3-(4-pentylcyclohexyl)prop-2-enoxy]-4-propoxybenzene?
The IUPAC name of 2,3-difluoro-1-[3-(4-pentylcyclohexyl)prop-2-enoxy]-4-propoxybenzene (CID 57031515) is 2,3-difluoro-1-[3-(4-pentylcyclohexyl)prop-2-enoxy]-4-propoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[3-(4-pentylcyclohexyl)prop-2-enoxy]-4-propoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[3-(4-pentylcyclohexyl)prop-2-enoxy]-4-propoxybenzene is CCCCCC1CCC(C=CCOc2ccc(OCCC)c(F)c2F)CC1.
What is the InChIKey of 2,3-difluoro-1-[3-(4-pentylcyclohexyl)prop-2-enoxy]-4-propoxybenzene?
The InChIKey is DARABFGLYUQBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F2O2/c1-3-5-6-8-18-10-12-19(13-11-18)9-7-17-27-21-15-14-20(26-16-4-2)22(24)23(21)25/h7,9,14-15,18-19H,3-6,8,10-13,16-17H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[3-(4-pentylcyclohexyl)prop-2-enoxy]-4-propoxybenzene?
2,3-difluoro-1-[3-(4-pentylcyclohexyl)prop-2-enoxy]-4-propoxybenzene has a molecular weight of 380.52 g/mol, XLogP of 7.08, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[3-(4-pentylcyclohexyl)prop-2-enoxy]-4-propoxybenzene is sourced from PubChem (CID 57031515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).