1,4-diphenylbutane-2,3-diol

C16H18O2 — CID 3015004

IUPAC1,4-diphenylbutane-2,3-diol
SMILESOC(Cc1ccccc1)C(O)Cc1ccccc1
InChIInChI=1S/C16H18O2/c17-15(11-13-7-3-1-4-8-13)16(18)12-14-9-5-2-6-10-14/h1-10,15-18H,11-12H2
InChIKeyJCMRRROPOPSQLE-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.19
Rot. Bonds5

About 1,4-diphenylbutane-2,3-diol

1,4-diphenylbutane-2,3-diol (PubChem CID 3015004) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1,4-diphenylbutane-2,3-diol.

Molecular Properties

Compound Name1,4-diphenylbutane-2,3-diol
PubChem CID3015004
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name1,4-diphenylbutane-2,3-diol
SMILESOC(Cc1ccccc1)C(O)Cc1ccccc1
InChIInChI=1S/C16H18O2/c17-15(11-13-7-3-1-4-8-13)16(18)12-14-9-5-2-6-10-14/h1-10,15-18H,11-12H2
InChIKeyJCMRRROPOPSQLE-UHFFFAOYSA-N
XLogP2.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-Phenylethanol
CID 6054
Benzhydrol
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1-Phenyl-1,2-ethanediol
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4-Phenyl-2-butanol
CID 61302
5-Phenyl-1-pentanol
CID 61523
1-Phenyl-2-pentanol
CID 61202
2-Phenylcyclohexanol
CID 15046
1-Phenyl-2-propanol
CID 94185
Benzene, [2-(cyclohexyloxy)ethyl]-
CID 166527
Hydrobenzoin
CID 95447
(R,R)-Hydrobenzoin
CID 853019

Frequently Asked Questions

What is the IUPAC name of 1,4-diphenylbutane-2,3-diol?
The IUPAC name of 1,4-diphenylbutane-2,3-diol (CID 3015004) is 1,4-diphenylbutane-2,3-diol.
What is the SMILES notation for 1,4-diphenylbutane-2,3-diol?
The canonical SMILES for 1,4-diphenylbutane-2,3-diol is OC(Cc1ccccc1)C(O)Cc1ccccc1.
What is the InChIKey of 1,4-diphenylbutane-2,3-diol?
The InChIKey is JCMRRROPOPSQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c17-15(11-13-7-3-1-4-8-13)16(18)12-14-9-5-2-6-10-14/h1-10,15-18H,11-12H2.
What are the key properties of 1,4-diphenylbutane-2,3-diol?
1,4-diphenylbutane-2,3-diol has a molecular weight of 242.32 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diphenylbutane-2,3-diol is sourced from PubChem (CID 3015004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).