2-(furan-2-ylmethyl)-2-(3-methylphenyl)propane-1,3-diol

C15H18O3 — CID 79450066

IUPAC2-(furan-2-ylmethyl)-2-(3-methylphenyl)propane-1,3-diol
SMILESCc1cccc(C(CO)(CO)Cc2ccco2)c1
InChIInChI=1S/C15H18O3/c1-12-4-2-5-13(8-12)15(10-16,11-17)9-14-6-3-7-18-14/h2-8,16-17H,9-11H2,1H3
InChIKeyNVOPMSZEZRQPLU-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.05
Rot. Bonds5

About 2-(furan-2-ylmethyl)-2-(3-methylphenyl)propane-1,3-diol

2-(furan-2-ylmethyl)-2-(3-methylphenyl)propane-1,3-diol (PubChem CID 79450066) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(furan-2-ylmethyl)-2-(3-methylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(furan-2-ylmethyl)-2-(3-methylphenyl)propane-1,3-diol
PubChem CID79450066
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name2-(furan-2-ylmethyl)-2-(3-methylphenyl)propane-1,3-diol
SMILESCc1cccc(C(CO)(CO)Cc2ccco2)c1
InChIInChI=1S/C15H18O3/c1-12-4-2-5-13(8-12)15(10-16,11-17)9-14-6-3-7-18-14/h2-8,16-17H,9-11H2,1H3
InChIKeyNVOPMSZEZRQPLU-UHFFFAOYSA-N
XLogP2.05
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-4-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol
CID 79444855
2-[(4-bromo-2-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol
CID 79444863
2,2-diamino-2-(3-methylphenyl)ethanol
CID 174833042
2-(aminomethyl)-3-(5-ethylthiophen-2-yl)-2-(3-methylphenyl)propan-1-ol
CID 106507337
(2R)-2-(3-methylphenyl)propane-1,2-diol
CID 56926487
2-(aminomethyl)-3-(3,5-difluorophenyl)-2-(3-methylphenyl)propan-1-ol
CID 106507369
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]furan
CID 79455564
2-(aminomethyl)-2-(3-methylphenyl)hexan-1-ol
CID 106507318
2-(aminomethyl)-3-(3-bromophenyl)-2-(3-methylphenyl)propan-1-ol
CID 106507304
2-(4-chlorophenyl)-2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79450583
2-(3-methylphenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol
CID 79450592
2-(aminomethyl)-3-cyclopentyl-2-(3-methylphenyl)propan-1-ol
CID 106507357

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethyl)-2-(3-methylphenyl)propane-1,3-diol?
The IUPAC name of 2-(furan-2-ylmethyl)-2-(3-methylphenyl)propane-1,3-diol (CID 79450066) is 2-(furan-2-ylmethyl)-2-(3-methylphenyl)propane-1,3-diol.
What is the SMILES notation for 2-(furan-2-ylmethyl)-2-(3-methylphenyl)propane-1,3-diol?
The canonical SMILES for 2-(furan-2-ylmethyl)-2-(3-methylphenyl)propane-1,3-diol is Cc1cccc(C(CO)(CO)Cc2ccco2)c1.
What is the InChIKey of 2-(furan-2-ylmethyl)-2-(3-methylphenyl)propane-1,3-diol?
The InChIKey is NVOPMSZEZRQPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-12-4-2-5-13(8-12)15(10-16,11-17)9-14-6-3-7-18-14/h2-8,16-17H,9-11H2,1H3.
What are the key properties of 2-(furan-2-ylmethyl)-2-(3-methylphenyl)propane-1,3-diol?
2-(furan-2-ylmethyl)-2-(3-methylphenyl)propane-1,3-diol has a molecular weight of 246.31 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethyl)-2-(3-methylphenyl)propane-1,3-diol is sourced from PubChem (CID 79450066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).