5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene

C18H23BrO — CID 174534699

IUPAC5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene
SMILESCCCCCCOC1(Br)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C18H23BrO/c1-2-3-4-8-15-20-18(19)13-11-17(12-14-18)16-9-6-5-7-10-16/h5-7,9-13H,2-4,8,14-15H2,1H3
InChIKeyIJQFNMUIHFWJGB-UHFFFAOYSA-N
MW335.28 g/mol
LogP5.72
Rot. Bonds7

About 5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene

5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene (PubChem CID 174534699) has the molecular formula C18H23BrO and a molecular weight of 335.28 g/mol. Its IUPAC name is 5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene
PubChem CID174534699
Molecular FormulaC18H23BrO
Molecular Weight335.28 g/mol
Exact Mass334.09
IUPAC Name5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene
SMILESCCCCCCOC1(Br)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C18H23BrO/c1-2-3-4-8-15-20-18(19)13-11-17(12-14-18)16-9-6-5-7-10-16/h5-7,9-13H,2-4,8,14-15H2,1H3
InChIKeyIJQFNMUIHFWJGB-UHFFFAOYSA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.28
LogP ≤ 55.72
H-Bond Donors ≤ 50
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

(1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid
CID 174951146
(5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene
CID 124637051
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
5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene
CID 169095921
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
butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 67904983
4-(4-nonoxy-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile
CID 175508482
2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene
CID 67861739
4-(4-cyano-4-octoxycyclohexa-1,5-dien-1-yl)benzonitrile
CID 70563537
5-hexyl-5-isothiocyanato-2-phenylcyclohexa-1,3-diene
CID 175066063

Frequently Asked Questions

What is the IUPAC name of 5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene?
The IUPAC name of 5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene (CID 174534699) is 5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene is CCCCCCOC1(Br)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene?
The InChIKey is IJQFNMUIHFWJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrO/c1-2-3-4-8-15-20-18(19)13-11-17(12-14-18)16-9-6-5-7-10-16/h5-7,9-13H,2-4,8,14-15H2,1H3.
What are the key properties of 5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene?
5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene has a molecular weight of 335.28 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 174534699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).