(E)-1-(2-bromo-5-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)phenyl]prop-2-en-1-ol

C23H21BrO3 — CID 154712857

IUPAC(E)-1-(2-bromo-5-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)phenyl]prop-2-en-1-ol
SMILESOCc1ccccc1/C=C/C(O)c1cc(OCc2ccccc2)ccc1Br
InChIInChI=1S/C23H21BrO3/c24-22-12-11-20(27-16-17-6-2-1-3-7-17)14-21(22)23(26)13-10-18-8-4-5-9-19(18)15-25/h1-14,23,25-26H,15-16H2/b13-10+
InChIKeyMZHORWFVVRDEMQ-JLHYYAGUSA-N
MW425.32 g/mol
LogP5.27
Rot. Bonds7

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

(E)-1-(2-bromo-5-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)phenyl]prop-2-en-1-ol (PubChem CID 154712857) has the molecular formula C23H21BrO3 and a molecular weight of 425.32 g/mol. Its IUPAC name is (E)-1-(2-bromo-5-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)phenyl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-(2-bromo-5-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)phenyl]prop-2-en-1-ol
PubChem CID154712857
Molecular FormulaC23H21BrO3
Molecular Weight425.32 g/mol
Exact Mass424.07
IUPAC Name(E)-1-(2-bromo-5-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)phenyl]prop-2-en-1-ol
SMILESOCc1ccccc1/C=C/C(O)c1cc(OCc2ccccc2)ccc1Br
InChIInChI=1S/C23H21BrO3/c24-22-12-11-20(27-16-17-6-2-1-3-7-17)14-21(22)23(26)13-10-18-8-4-5-9-19(18)15-25/h1-14,23,25-26H,15-16H2/b13-10+
InChIKeyMZHORWFVVRDEMQ-JLHYYAGUSA-N
XLogP5.27
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.32
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-bromo-5-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)phenyl]prop-2-en-1-ol?
The IUPAC name of (E)-1-(2-bromo-5-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)phenyl]prop-2-en-1-ol (CID 154712857) is (E)-1-(2-bromo-5-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)phenyl]prop-2-en-1-ol.
What is the SMILES notation for (E)-1-(2-bromo-5-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)phenyl]prop-2-en-1-ol?
The canonical SMILES for (E)-1-(2-bromo-5-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)phenyl]prop-2-en-1-ol is OCc1ccccc1/C=C/C(O)c1cc(OCc2ccccc2)ccc1Br.
What is the InChIKey of (E)-1-(2-bromo-5-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)phenyl]prop-2-en-1-ol?
The InChIKey is MZHORWFVVRDEMQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H21BrO3/c24-22-12-11-20(27-16-17-6-2-1-3-7-17)14-21(22)23(26)13-10-18-8-4-5-9-19(18)15-25/h1-14,23,25-26H,15-16H2/b13-10+.
What are the key properties of (E)-1-(2-bromo-5-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)phenyl]prop-2-en-1-ol?
(E)-1-(2-bromo-5-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)phenyl]prop-2-en-1-ol has a molecular weight of 425.32 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-bromo-5-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)phenyl]prop-2-en-1-ol is sourced from PubChem (CID 154712857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).