(E)-1-(2-bromo-5-methoxyphenyl)-3-[2-(hydroxymethyl)-4-methoxyphenyl]prop-2-en-1-ol

C18H19BrO4 — CID 154711365

IUPAC(E)-1-(2-bromo-5-methoxyphenyl)-3-[2-(hydroxymethyl)-4-methoxyphenyl]prop-2-en-1-ol
SMILESCOc1ccc(/C=C/C(O)c2cc(OC)ccc2Br)c(CO)c1
InChIInChI=1S/C18H19BrO4/c1-22-14-5-3-12(13(9-14)11-20)4-8-18(21)16-10-15(23-2)6-7-17(16)19/h3-10,18,20-21H,11H2,1-2H3/b8-4+
InChIKeyFHSJLEMENHSTDA-XBXARRHUSA-N
MW379.25 g/mol
LogP3.71
Rot. Bonds6

About (E)-1-(2-bromo-5-methoxyphenyl)-3-[2-(hydroxymethyl)-4-methoxyphenyl]prop-2-en-1-ol

(E)-1-(2-bromo-5-methoxyphenyl)-3-[2-(hydroxymethyl)-4-methoxyphenyl]prop-2-en-1-ol (PubChem CID 154711365) has the molecular formula C18H19BrO4 and a molecular weight of 379.25 g/mol. Its IUPAC name is (E)-1-(2-bromo-5-methoxyphenyl)-3-[2-(hydroxymethyl)-4-methoxyphenyl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-(2-bromo-5-methoxyphenyl)-3-[2-(hydroxymethyl)-4-methoxyphenyl]prop-2-en-1-ol
PubChem CID154711365
Molecular FormulaC18H19BrO4
Molecular Weight379.25 g/mol
Exact Mass378.05
IUPAC Name(E)-1-(2-bromo-5-methoxyphenyl)-3-[2-(hydroxymethyl)-4-methoxyphenyl]prop-2-en-1-ol
SMILESCOc1ccc(/C=C/C(O)c2cc(OC)ccc2Br)c(CO)c1
InChIInChI=1S/C18H19BrO4/c1-22-14-5-3-12(13(9-14)11-20)4-8-18(21)16-10-15(23-2)6-7-17(16)19/h3-10,18,20-21H,11H2,1-2H3/b8-4+
InChIKeyFHSJLEMENHSTDA-XBXARRHUSA-N
XLogP3.71
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-bromo-5-methoxyphenyl)-3-[2-(hydroxymethyl)-4-methoxyphenyl]prop-2-en-1-ol?
The IUPAC name of (E)-1-(2-bromo-5-methoxyphenyl)-3-[2-(hydroxymethyl)-4-methoxyphenyl]prop-2-en-1-ol (CID 154711365) is (E)-1-(2-bromo-5-methoxyphenyl)-3-[2-(hydroxymethyl)-4-methoxyphenyl]prop-2-en-1-ol.
What is the SMILES notation for (E)-1-(2-bromo-5-methoxyphenyl)-3-[2-(hydroxymethyl)-4-methoxyphenyl]prop-2-en-1-ol?
The canonical SMILES for (E)-1-(2-bromo-5-methoxyphenyl)-3-[2-(hydroxymethyl)-4-methoxyphenyl]prop-2-en-1-ol is COc1ccc(/C=C/C(O)c2cc(OC)ccc2Br)c(CO)c1.
What is the InChIKey of (E)-1-(2-bromo-5-methoxyphenyl)-3-[2-(hydroxymethyl)-4-methoxyphenyl]prop-2-en-1-ol?
The InChIKey is FHSJLEMENHSTDA-XBXARRHUSA-N. The full InChI is InChI=1S/C18H19BrO4/c1-22-14-5-3-12(13(9-14)11-20)4-8-18(21)16-10-15(23-2)6-7-17(16)19/h3-10,18,20-21H,11H2,1-2H3/b8-4+.
What are the key properties of (E)-1-(2-bromo-5-methoxyphenyl)-3-[2-(hydroxymethyl)-4-methoxyphenyl]prop-2-en-1-ol?
(E)-1-(2-bromo-5-methoxyphenyl)-3-[2-(hydroxymethyl)-4-methoxyphenyl]prop-2-en-1-ol has a molecular weight of 379.25 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-bromo-5-methoxyphenyl)-3-[2-(hydroxymethyl)-4-methoxyphenyl]prop-2-en-1-ol is sourced from PubChem (CID 154711365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).