2-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol

C17H19ClO2 — CID 79449871

IUPAC2-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol
SMILESCc1ccc(C(CO)(CO)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H19ClO2/c1-13-5-7-15(8-6-13)17(11-19,12-20)10-14-3-2-4-16(18)9-14/h2-9,19-20H,10-12H2,1H3
InChIKeyMNNXGYRULRGIPA-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.11
Rot. Bonds5

About 2-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol

2-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol (PubChem CID 79449871) has the molecular formula C17H19ClO2 and a molecular weight of 290.79 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol
PubChem CID79449871
Molecular FormulaC17H19ClO2
Molecular Weight290.79 g/mol
Exact Mass290.11
IUPAC Name2-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol
SMILESCc1ccc(C(CO)(CO)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H19ClO2/c1-13-5-7-15(8-6-13)17(11-19,12-20)10-14-3-2-4-16(18)9-14/h2-9,19-20H,10-12H2,1H3
InChIKeyMNNXGYRULRGIPA-UHFFFAOYSA-N
XLogP3.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]benzene
CID 79447991
2-(4-chlorophenyl)-2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79450583
2-[(5-chloro-2-fluorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol
CID 103051451
2-(aminomethyl)-3-(3-chlorophenyl)-2-(2-methylphenyl)propan-1-ol
CID 106506068
2-[(3,5-difluorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol
CID 105411070
1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene
CID 79453395
1-chloro-3-(2,2,2-tribromoethyl)benzene
CID 54491677
2-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]propane-1,3-diol
CID 82927101
1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene
CID 66048066
2-[(2,5-dimethylphenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol
CID 79444429
2-(3-chlorophenyl)-2-(furan-3-ylmethyl)propane-1,3-diol
CID 83182538
2-(3-chlorophenyl)-2-(thiophen-3-ylmethyl)propane-1,3-diol
CID 79447253

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol (CID 79449871) is 2-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol is Cc1ccc(C(CO)(CO)Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol?
The InChIKey is MNNXGYRULRGIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO2/c1-13-5-7-15(8-6-13)17(11-19,12-20)10-14-3-2-4-16(18)9-14/h2-9,19-20H,10-12H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol?
2-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol has a molecular weight of 290.79 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol is sourced from PubChem (CID 79449871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).