2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol

C20H26O2 — CID 130315848

IUPAC2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol
SMILESCc1ccc(CCc2ccc(CCC(CO)CO)cc2)cc1
InChIInChI=1S/C20H26O2/c1-16-2-4-17(5-3-16)6-7-18-8-10-19(11-9-18)12-13-20(14-21)15-22/h2-5,8-11,20-22H,6-7,12-15H2,1H3
InChIKeyKPSFTHNQRJEWEI-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.31
Rot. Bonds8

About 2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol

2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol (PubChem CID 130315848) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol
PubChem CID130315848
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol
SMILESCc1ccc(CCc2ccc(CCC(CO)CO)cc2)cc1
InChIInChI=1S/C20H26O2/c1-16-2-4-17(5-3-16)6-7-18-8-10-19(11-9-18)12-13-20(14-21)15-22/h2-5,8-11,20-22H,6-7,12-15H2,1H3
InChIKeyKPSFTHNQRJEWEI-UHFFFAOYSA-N
XLogP3.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[4-[2-fluoro-4-[2-(4-methylphenyl)ethyl]phenyl]-3-methylphenyl]ethyl]propane-1,3-diol
CID 130320969
2-[2-(4-methylphenyl)ethyl]propane-1,3-diamine
CID 83930827
2-[[(2S)-4-(4-methylphenyl)butan-2-yl]amino]propane-1,3-diol
CID 97323021
2-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol;prop-1-yne
CID 162008695
2-[2-(4-methylsulfonylphenyl)ethyl]propane-1,3-diol
CID 83926331
2-[4-(4-methylphenyl)butan-2-ylamino]propan-1-ol
CID 115724716
1,4-bis[2-(4-methylphenyl)ethyl]benzene;fluoromethane
CID 91266439
1-(3,3-difluoropropyl)-4-methylbenzene
CID 142361339
5-(4-methylphenyl)pentane-2,3-diol
CID 67119841
1,4-bis(4-methylphenyl)butan-2-ol
CID 63016226
2-[2-[4-(2-fluorophenyl)phenyl]ethyl]propane-1,3-diol
CID 145126379
5-ethyl-1-(4-methylphenyl)heptan-3-ol
CID 105122523

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol (CID 130315848) is 2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol is Cc1ccc(CCc2ccc(CCC(CO)CO)cc2)cc1.
What is the InChIKey of 2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol?
The InChIKey is KPSFTHNQRJEWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2/c1-16-2-4-17(5-3-16)6-7-18-8-10-19(11-9-18)12-13-20(14-21)15-22/h2-5,8-11,20-22H,6-7,12-15H2,1H3.
What are the key properties of 2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol?
2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol has a molecular weight of 298.43 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 130315848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).