6-bromo-5'-butyl-7'-fluorospiro[1,3-dihydrobenzo[f]chromene-2,9'-bicyclo[3.3.1]non-2-ene]-8-ol

C25H28BrFO2 — CID 70099534

IUPAC6-bromo-5'-butyl-7'-fluorospiro[1,3-dihydrobenzo[f]chromene-2,9'-bicyclo[3.3.1]non-2-ene]-8-ol
SMILESCCCCC12CC=CC(CC(F)C1)C21COc2cc(Br)c3cc(O)ccc3c2C1
InChIInChI=1S/C25H28BrFO2/c1-2-3-8-24-9-4-5-16(10-17(27)13-24)25(24)14-21-19-7-6-18(28)11-20(19)22(26)12-23(21)29-15-25/h4-7,11-12,16-17,28H,2-3,8-10,13-15H2,1H3
InChIKeyQCSJKQUQXBVJJZ-UHFFFAOYSA-N
MW459.40 g/mol
LogP7.11
Rot. Bonds3

About 6-bromo-5'-butyl-7'-fluorospiro[1,3-dihydrobenzo[f]chromene-2,9'-bicyclo[3.3.1]non-2-ene]-8-ol

6-bromo-5'-butyl-7'-fluorospiro[1,3-dihydrobenzo[f]chromene-2,9'-bicyclo[3.3.1]non-2-ene]-8-ol (PubChem CID 70099534) has the molecular formula C25H28BrFO2 and a molecular weight of 459.40 g/mol. Its IUPAC name is 6-bromo-5'-butyl-7'-fluorospiro[1,3-dihydrobenzo[f]chromene-2,9'-bicyclo[3.3.1]non-2-ene]-8-ol.

Molecular Properties

Compound Name6-bromo-5'-butyl-7'-fluorospiro[1,3-dihydrobenzo[f]chromene-2,9'-bicyclo[3.3.1]non-2-ene]-8-ol
PubChem CID70099534
Molecular FormulaC25H28BrFO2
Molecular Weight459.40 g/mol
Exact Mass458.13
IUPAC Name6-bromo-5'-butyl-7'-fluorospiro[1,3-dihydrobenzo[f]chromene-2,9'-bicyclo[3.3.1]non-2-ene]-8-ol
SMILESCCCCC12CC=CC(CC(F)C1)C21COc2cc(Br)c3cc(O)ccc3c2C1
InChIInChI=1S/C25H28BrFO2/c1-2-3-8-24-9-4-5-16(10-17(27)13-24)25(24)14-21-19-7-6-18(28)11-20(19)22(26)12-23(21)29-15-25/h4-7,11-12,16-17,28H,2-3,8-10,13-15H2,1H3
InChIKeyQCSJKQUQXBVJJZ-UHFFFAOYSA-N
XLogP7.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.40
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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6-Bromo-2-(trans-4-tert-butylcyclohexyloxy)-1-(trifluoromethyl)naphthalene
CID 66926709
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CID 68841487
6-Bromo-2-((cis-4-methylcyclohexyl)oxy)-1-(trifluoromethyl)naphthalene
CID 90025398
6-Bromo-1-(difluoromethyl)-2-((cis-4-methylcyclohexyl)oxy)naphthalene
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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5'-butyl-7'-fluorospiro[1,3-dihydrobenzo[f]chromene-2,9'-bicyclo[3.3.1]non-2-ene]-8-ol?
The IUPAC name of 6-bromo-5'-butyl-7'-fluorospiro[1,3-dihydrobenzo[f]chromene-2,9'-bicyclo[3.3.1]non-2-ene]-8-ol (CID 70099534) is 6-bromo-5'-butyl-7'-fluorospiro[1,3-dihydrobenzo[f]chromene-2,9'-bicyclo[3.3.1]non-2-ene]-8-ol.
What is the SMILES notation for 6-bromo-5'-butyl-7'-fluorospiro[1,3-dihydrobenzo[f]chromene-2,9'-bicyclo[3.3.1]non-2-ene]-8-ol?
The canonical SMILES for 6-bromo-5'-butyl-7'-fluorospiro[1,3-dihydrobenzo[f]chromene-2,9'-bicyclo[3.3.1]non-2-ene]-8-ol is CCCCC12CC=CC(CC(F)C1)C21COc2cc(Br)c3cc(O)ccc3c2C1.
What is the InChIKey of 6-bromo-5'-butyl-7'-fluorospiro[1,3-dihydrobenzo[f]chromene-2,9'-bicyclo[3.3.1]non-2-ene]-8-ol?
The InChIKey is QCSJKQUQXBVJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrFO2/c1-2-3-8-24-9-4-5-16(10-17(27)13-24)25(24)14-21-19-7-6-18(28)11-20(19)22(26)12-23(21)29-15-25/h4-7,11-12,16-17,28H,2-3,8-10,13-15H2,1H3.
What are the key properties of 6-bromo-5'-butyl-7'-fluorospiro[1,3-dihydrobenzo[f]chromene-2,9'-bicyclo[3.3.1]non-2-ene]-8-ol?
6-bromo-5'-butyl-7'-fluorospiro[1,3-dihydrobenzo[f]chromene-2,9'-bicyclo[3.3.1]non-2-ene]-8-ol has a molecular weight of 459.40 g/mol, XLogP of 7.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5'-butyl-7'-fluorospiro[1,3-dihydrobenzo[f]chromene-2,9'-bicyclo[3.3.1]non-2-ene]-8-ol is sourced from PubChem (CID 70099534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).