5-(5-cyclopentylpentoxy)-2-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-diene

C23H29F3O2 — CID 174430197

IUPAC5-(5-cyclopentylpentoxy)-2-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESFC(F)(F)OC1(OCCCCCC2CCCC2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C23H29F3O2/c24-23(25,26)28-22(27-18-8-2-3-9-19-10-6-7-11-19)16-14-21(15-17-22)20-12-4-1-5-13-20/h1,4-5,12-16,19H,2-3,6-11,17-18H2
InChIKeyOWZQBRBHIDFMGT-UHFFFAOYSA-N
MW394.48 g/mol
LogP7.03
Rot. Bonds9

About 5-(5-cyclopentylpentoxy)-2-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-diene

5-(5-cyclopentylpentoxy)-2-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 174430197) has the molecular formula C23H29F3O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 5-(5-cyclopentylpentoxy)-2-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(5-cyclopentylpentoxy)-2-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID174430197
Molecular FormulaC23H29F3O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name5-(5-cyclopentylpentoxy)-2-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESFC(F)(F)OC1(OCCCCCC2CCCC2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C23H29F3O2/c24-23(25,26)28-22(27-18-8-2-3-9-19-10-6-7-11-19)16-14-21(15-17-22)20-12-4-1-5-13-20/h1,4-5,12-16,19H,2-3,6-11,17-18H2
InChIKeyOWZQBRBHIDFMGT-UHFFFAOYSA-N
XLogP7.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene
CID 67861739
5-fluoro-5-[2-[4-(3-methoxypropyl)cyclohexyl]ethynyl]-2-phenylcyclohexa-1,3-diene
CID 67804907
1-(oxan-2-yloxy)-4-phenylcyclohexa-2,4-dien-1-ol
CID 174578286
1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile
CID 70427820
1-butyl-4-[(1R)-1-octoxy-4-phenylcyclohexa-2,4-dien-1-yl]cyclohexane-1-carbonitrile
CID 70433032
1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
CID 175508488
1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
CID 175573145
1-(4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene
CID 67763525
3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanal
CID 87754132
1-(1-ethyl-4-phenylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene
CID 67763299
1-[2-(1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-3-methylcyclohexane-1-carbonitrile
CID 70406866
1-(8-cyclopentyloctoxy)-2-nonoxybenzene
CID 173313671

Frequently Asked Questions

What is the IUPAC name of 5-(5-cyclopentylpentoxy)-2-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 5-(5-cyclopentylpentoxy)-2-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-diene (CID 174430197) is 5-(5-cyclopentylpentoxy)-2-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(5-cyclopentylpentoxy)-2-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 5-(5-cyclopentylpentoxy)-2-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-diene is FC(F)(F)OC1(OCCCCCC2CCCC2)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 5-(5-cyclopentylpentoxy)-2-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is OWZQBRBHIDFMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3O2/c24-23(25,26)28-22(27-18-8-2-3-9-19-10-6-7-11-19)16-14-21(15-17-22)20-12-4-1-5-13-20/h1,4-5,12-16,19H,2-3,6-11,17-18H2.
What are the key properties of 5-(5-cyclopentylpentoxy)-2-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-diene?
5-(5-cyclopentylpentoxy)-2-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 394.48 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyclopentylpentoxy)-2-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 174430197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).