4-[3-(2,4,6-trimethoxyphenyl)propyl]benzene-1,3-diol

C18H22O5 — CID 44611843

IUPAC4-[3-(2,4,6-trimethoxyphenyl)propyl]benzene-1,3-diol
SMILESCOc1cc(OC)c(CCCc2ccc(O)cc2O)c(OC)c1
InChIInChI=1S/C18H22O5/c1-21-14-10-17(22-2)15(18(11-14)23-3)6-4-5-12-7-8-13(19)9-16(12)20/h7-11,19-20H,4-6H2,1-3H3
InChIKeyBLSIHFDETVSCHH-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.30
Rot. Bonds7

About 4-[3-(2,4,6-trimethoxyphenyl)propyl]benzene-1,3-diol

4-[3-(2,4,6-trimethoxyphenyl)propyl]benzene-1,3-diol (PubChem CID 44611843) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-[3-(2,4,6-trimethoxyphenyl)propyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[3-(2,4,6-trimethoxyphenyl)propyl]benzene-1,3-diol
PubChem CID44611843
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name4-[3-(2,4,6-trimethoxyphenyl)propyl]benzene-1,3-diol
SMILESCOc1cc(OC)c(CCCc2ccc(O)cc2O)c(OC)c1
InChIInChI=1S/C18H22O5/c1-21-14-10-17(22-2)15(18(11-14)23-3)6-4-5-12-7-8-13(19)9-16(12)20/h7-11,19-20H,4-6H2,1-3H3
InChIKeyBLSIHFDETVSCHH-UHFFFAOYSA-N
XLogP3.30
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4,6-trimethoxyphenyl)propyl]benzene-1,3-diol?
The IUPAC name of 4-[3-(2,4,6-trimethoxyphenyl)propyl]benzene-1,3-diol (CID 44611843) is 4-[3-(2,4,6-trimethoxyphenyl)propyl]benzene-1,3-diol.
What is the SMILES notation for 4-[3-(2,4,6-trimethoxyphenyl)propyl]benzene-1,3-diol?
The canonical SMILES for 4-[3-(2,4,6-trimethoxyphenyl)propyl]benzene-1,3-diol is COc1cc(OC)c(CCCc2ccc(O)cc2O)c(OC)c1.
What is the InChIKey of 4-[3-(2,4,6-trimethoxyphenyl)propyl]benzene-1,3-diol?
The InChIKey is BLSIHFDETVSCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-21-14-10-17(22-2)15(18(11-14)23-3)6-4-5-12-7-8-13(19)9-16(12)20/h7-11,19-20H,4-6H2,1-3H3.
What are the key properties of 4-[3-(2,4,6-trimethoxyphenyl)propyl]benzene-1,3-diol?
4-[3-(2,4,6-trimethoxyphenyl)propyl]benzene-1,3-diol has a molecular weight of 318.37 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4,6-trimethoxyphenyl)propyl]benzene-1,3-diol is sourced from PubChem (CID 44611843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).