4-[(1R)-1-phenylethyl]benzene-1,3-diol

C28H28O4 — CID 139072584

IUPAC4-[(1R)-1-phenylethyl]benzene-1,3-diol
SMILESC[C@H](c1ccccc1)c1ccc(O)cc1O.C[C@H](c1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/2C14H14O2/c2*1-10(11-5-3-2-4-6-11)13-8-7-12(15)9-14(13)16/h2*2-10,15-16H,1H3/t2*10-/m11/s1
InChIKeyPNFREFQPTIOHRO-IMUCLEIGSA-N
MW428.53 g/mol
LogP6.50
Rot. Bonds4

About 4-[(1R)-1-phenylethyl]benzene-1,3-diol

4-[(1R)-1-phenylethyl]benzene-1,3-diol (PubChem CID 139072584) has the molecular formula C28H28O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 4-[(1R)-1-phenylethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(1R)-1-phenylethyl]benzene-1,3-diol
PubChem CID139072584
Molecular FormulaC28H28O4
Molecular Weight428.53 g/mol
Exact Mass428.20
IUPAC Name4-[(1R)-1-phenylethyl]benzene-1,3-diol
SMILESC[C@H](c1ccccc1)c1ccc(O)cc1O.C[C@H](c1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/2C14H14O2/c2*1-10(11-5-3-2-4-6-11)13-8-7-12(15)9-14(13)16/h2*2-10,15-16H,1H3/t2*10-/m11/s1
InChIKeyPNFREFQPTIOHRO-IMUCLEIGSA-N
XLogP6.50
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 56.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-phenylethyl)benzene-1,3-diol
CID 11171903
4-[1-[3-[1-(2,4-dihydroxyphenyl)ethyl]phenyl]ethyl]benzene-1,3-diol
CID 148624856
4-[chloro(phenyl)methyl]benzene-1,3-diol
CID 66729340
4-[4-hydroxy-2,6-bis(1-phenylethyl)phenyl]-3,5-bis(1-phenylethyl)phenol
CID 70559392
anthracene;bis(4-[1-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol);4-[(3,4-dihydroxyphenyl)-phenylmethyl]benzene-1,2-diol;ethane;naphthalene
CID 162085625
4-[2-(4-hydroxyphenyl)propan-2-yl]-2-(1-phenylethyl)phenol
CID 71400293
4-(1-anilinoethyl)benzene-1,3-diol
CID 43189993
2,5-dimethyl-4-(1-phenylethyl)phenol
CID 44719973
2,5-dihydroxy-4-(1-phenylethyl)benzoic acid
CID 21413983
6-(1-phenylethyl)-1,3-benzodioxol-5-ol
CID 13035012
4-fluoro-2-(1-phenylethyl)phenol
CID 83382544
4-cyclohexyl-3-(1-phenylethyl)phenol
CID 101304185

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-phenylethyl]benzene-1,3-diol?
The IUPAC name of 4-[(1R)-1-phenylethyl]benzene-1,3-diol (CID 139072584) is 4-[(1R)-1-phenylethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(1R)-1-phenylethyl]benzene-1,3-diol?
The canonical SMILES for 4-[(1R)-1-phenylethyl]benzene-1,3-diol is C[C@H](c1ccccc1)c1ccc(O)cc1O.C[C@H](c1ccccc1)c1ccc(O)cc1O.
What is the InChIKey of 4-[(1R)-1-phenylethyl]benzene-1,3-diol?
The InChIKey is PNFREFQPTIOHRO-IMUCLEIGSA-N. The full InChI is InChI=1S/2C14H14O2/c2*1-10(11-5-3-2-4-6-11)13-8-7-12(15)9-14(13)16/h2*2-10,15-16H,1H3/t2*10-/m11/s1.
What are the key properties of 4-[(1R)-1-phenylethyl]benzene-1,3-diol?
4-[(1R)-1-phenylethyl]benzene-1,3-diol has a molecular weight of 428.53 g/mol, XLogP of 6.50, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-phenylethyl]benzene-1,3-diol is sourced from PubChem (CID 139072584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).