4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene

C23H32F2O — CID 143211271

IUPAC4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene
SMILESC=CCOC1=C(C=C)C=C(C2CCC(CCCCC)CC2)CC(F)=C1F
InChIInChI=1S/C23H32F2O/c1-4-7-8-9-17-10-12-19(13-11-17)20-15-18(6-3)23(26-14-5-2)22(25)21(24)16-20/h5-6,15,17,19H,2-4,7-14,16H2,1H3
InChIKeyPGUHVXODAYKHPE-UHFFFAOYSA-N
MW362.50 g/mol
LogP7.50
Rot. Bonds9

About 4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene

4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene (PubChem CID 143211271) has the molecular formula C23H32F2O and a molecular weight of 362.50 g/mol. Its IUPAC name is 4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene.

Molecular Properties

Compound Name4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene
PubChem CID143211271
Molecular FormulaC23H32F2O
Molecular Weight362.50 g/mol
Exact Mass362.24
IUPAC Name4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene
SMILESC=CCOC1=C(C=C)C=C(C2CCC(CCCCC)CC2)CC(F)=C1F
InChIInChI=1S/C23H32F2O/c1-4-7-8-9-17-10-12-19(13-11-17)20-15-18(6-3)23(26-14-5-2)22(25)21(24)16-20/h5-6,15,17,19H,2-4,7-14,16H2,1H3
InChIKeyPGUHVXODAYKHPE-UHFFFAOYSA-N
XLogP7.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.50
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene?
The IUPAC name of 4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene (CID 143211271) is 4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene.
What is the SMILES notation for 4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene?
The canonical SMILES for 4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene is C=CCOC1=C(C=C)C=C(C2CCC(CCCCC)CC2)CC(F)=C1F.
What is the InChIKey of 4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene?
The InChIKey is PGUHVXODAYKHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2O/c1-4-7-8-9-17-10-12-19(13-11-17)20-15-18(6-3)23(26-14-5-2)22(25)21(24)16-20/h5-6,15,17,19H,2-4,7-14,16H2,1H3.
What are the key properties of 4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene?
4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene has a molecular weight of 362.50 g/mol, XLogP of 7.50, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-1,2-difluoro-6-(4-pentylcyclohexyl)-3-prop-2-enoxycyclohepta-1,3,5-triene is sourced from PubChem (CID 143211271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).