but-1-enylbenzene;3-phenylbenzene-1,2-diol

C22H22O2 — CID 174676185

IUPACbut-1-enylbenzene;3-phenylbenzene-1,2-diol
SMILESCCC=Cc1ccccc1.Oc1cccc(-c2ccccc2)c1O
InChIInChI=1S/C12H10O2.C10H12/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9;1-2-3-7-10-8-5-4-6-9-10/h1-8,13-14H;3-9H,2H2,1H3
InChIKeyAHQGNGFVHMQJGZ-UHFFFAOYSA-N
MW318.42 g/mol
LogP5.87
Rot. Bonds3

About but-1-enylbenzene;3-phenylbenzene-1,2-diol

but-1-enylbenzene;3-phenylbenzene-1,2-diol (PubChem CID 174676185) has the molecular formula C22H22O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is but-1-enylbenzene;3-phenylbenzene-1,2-diol.

Molecular Properties

Compound Namebut-1-enylbenzene;3-phenylbenzene-1,2-diol
PubChem CID174676185
Molecular FormulaC22H22O2
Molecular Weight318.42 g/mol
Exact Mass318.16
IUPAC Namebut-1-enylbenzene;3-phenylbenzene-1,2-diol
SMILESCCC=Cc1ccccc1.Oc1cccc(-c2ccccc2)c1O
InChIInChI=1S/C12H10O2.C10H12/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9;1-2-3-7-10-8-5-4-6-9-10/h1-8,13-14H;3-9H,2H2,1H3
InChIKeyAHQGNGFVHMQJGZ-UHFFFAOYSA-N
XLogP5.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.42
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

benzene;but-1-enylbenzene
CID 157481332
acetylene;3-phenylbenzene-1,2-diol
CID 70170334
3-phenylbenzene-1,2-diol;sulfurous acid
CID 174366785
but-1-enylbenzene;phenoxybenzene
CID 175609674
3-(3-phenylprop-2-enyl)benzene-1,2-diol
CID 54349288
3-methyl-6-phenylbenzene-1,2-diol;bis(3-phenylbenzene-1,2-diol)
CID 67932172
2-(2-phenylphenyl)benzene-1,3-diol
CID 66853518
1,1'-biphenyl;ethanol;2-phenylphenol
CID 90025475
[(1E,4Z,6Z)-nona-1,4,6-trienyl]benzene
CID 142095527
2-ethyl-3-phenylphenol;formaldehyde
CID 175490561
2-(2-hydroxy-6-phenylphenyl)-6-phenylphenol
CID 155664156
2-methyl-6-phenylphenol
CID 12592481

Frequently Asked Questions

What is the IUPAC name of but-1-enylbenzene;3-phenylbenzene-1,2-diol?
The IUPAC name of but-1-enylbenzene;3-phenylbenzene-1,2-diol (CID 174676185) is but-1-enylbenzene;3-phenylbenzene-1,2-diol.
What is the SMILES notation for but-1-enylbenzene;3-phenylbenzene-1,2-diol?
The canonical SMILES for but-1-enylbenzene;3-phenylbenzene-1,2-diol is CCC=Cc1ccccc1.Oc1cccc(-c2ccccc2)c1O.
What is the InChIKey of but-1-enylbenzene;3-phenylbenzene-1,2-diol?
The InChIKey is AHQGNGFVHMQJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2.C10H12/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9;1-2-3-7-10-8-5-4-6-9-10/h1-8,13-14H;3-9H,2H2,1H3.
What are the key properties of but-1-enylbenzene;3-phenylbenzene-1,2-diol?
but-1-enylbenzene;3-phenylbenzene-1,2-diol has a molecular weight of 318.42 g/mol, XLogP of 5.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-enylbenzene;3-phenylbenzene-1,2-diol is sourced from PubChem (CID 174676185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).