5-bromo-6-fluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-dien-1-ol

C23H30BrFO — CID 175175584

IUPAC5-bromo-6-fluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-dien-1-ol
SMILESCCCCCC1CCC(C2(Br)C=CC(c3ccccc3)=C(O)C2F)CC1
InChIInChI=1S/C23H30BrFO/c1-2-3-5-8-17-11-13-19(14-12-17)23(24)16-15-20(21(26)22(23)25)18-9-6-4-7-10-18/h4,6-7,9-10,15-17,19,22,26H,2-3,5,8,11-14H2,1H3
InChIKeyUFMVCEUKRHYNNL-UHFFFAOYSA-N
MW421.39 g/mol
LogP7.38
Rot. Bonds6

About 5-bromo-6-fluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-dien-1-ol

5-bromo-6-fluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-dien-1-ol (PubChem CID 175175584) has the molecular formula C23H30BrFO and a molecular weight of 421.39 g/mol. Its IUPAC name is 5-bromo-6-fluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name5-bromo-6-fluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-dien-1-ol
PubChem CID175175584
Molecular FormulaC23H30BrFO
Molecular Weight421.39 g/mol
Exact Mass420.15
IUPAC Name5-bromo-6-fluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-dien-1-ol
SMILESCCCCCC1CCC(C2(Br)C=CC(c3ccccc3)=C(O)C2F)CC1
InChIInChI=1S/C23H30BrFO/c1-2-3-5-8-17-11-13-19(14-12-17)23(24)16-15-20(21(26)22(23)25)18-9-6-4-7-10-18/h4,6-7,9-10,15-17,19,22,26H,2-3,5,8,11-14H2,1H3
InChIKeyUFMVCEUKRHYNNL-UHFFFAOYSA-N
XLogP7.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.39
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,6-difluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-diene
CID 174634608
4-fluoro-4-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,5-diene-1-carboxylate
CID 53429816
2-(5,6-difluoro-1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)-5-heptyl-1,3-dioxane
CID 67784338
(2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate
CID 139656979
1,6-difluoro-5-octyl-5-pentyl-2-(4-phenylphenyl)cyclohexa-1,3-diene
CID 67861672
hexane;pentylcyclopropane
CID 159592467
4-(2-fluorophenyl)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
CID 67676280
2-(4-pentylcyclohexyl)benzoic acid;1-phenylethane-1,1-diol
CID 175156296
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448
1-(4-butylcyclohexyl)-4-phenylbenzene
CID 20638990
1-fluoro-5-[4-(3-methylpentyl)cyclohexyl]-2-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 174354996
4-(2-cyanophenyl)-3-fluoro-4-(4-pentylcyclohexyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 67659368

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-dien-1-ol?
The IUPAC name of 5-bromo-6-fluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-dien-1-ol (CID 175175584) is 5-bromo-6-fluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 5-bromo-6-fluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-dien-1-ol?
The canonical SMILES for 5-bromo-6-fluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-dien-1-ol is CCCCCC1CCC(C2(Br)C=CC(c3ccccc3)=C(O)C2F)CC1.
What is the InChIKey of 5-bromo-6-fluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-dien-1-ol?
The InChIKey is UFMVCEUKRHYNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrFO/c1-2-3-5-8-17-11-13-19(14-12-17)23(24)16-15-20(21(26)22(23)25)18-9-6-4-7-10-18/h4,6-7,9-10,15-17,19,22,26H,2-3,5,8,11-14H2,1H3.
What are the key properties of 5-bromo-6-fluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-dien-1-ol?
5-bromo-6-fluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-dien-1-ol has a molecular weight of 421.39 g/mol, XLogP of 7.38, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 175175584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).