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

C31H29BrO5 — CID 154711574

IUPAC(E)-1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)-4-phenylmethoxyphenyl]prop-2-en-1-ol
SMILESCOc1cc(C(O)/C=C/c2ccc(OCc3ccccc3)cc2CO)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C31H29BrO5/c1-35-30-17-27(28(32)18-31(30)37-21-23-10-6-3-7-11-23)29(34)15-13-24-12-14-26(16-25(24)19-33)36-20-22-8-4-2-5-9-22/h2-18,29,33-34H,19-21H2,1H3/b15-13+
InChIKeyJKFUPGZWGVZQIO-FYWRMAATSA-N
MW561.47 g/mol
LogP6.85
Rot. Bonds11

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

(E)-1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)-4-phenylmethoxyphenyl]prop-2-en-1-ol (PubChem CID 154711574) has the molecular formula C31H29BrO5 and a molecular weight of 561.47 g/mol. Its IUPAC name is (E)-1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)-4-phenylmethoxyphenyl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)-4-phenylmethoxyphenyl]prop-2-en-1-ol
PubChem CID154711574
Molecular FormulaC31H29BrO5
Molecular Weight561.47 g/mol
Exact Mass560.12
IUPAC Name(E)-1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)-4-phenylmethoxyphenyl]prop-2-en-1-ol
SMILESCOc1cc(C(O)/C=C/c2ccc(OCc3ccccc3)cc2CO)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C31H29BrO5/c1-35-30-17-27(28(32)18-31(30)37-21-23-10-6-3-7-11-23)29(34)15-13-24-12-14-26(16-25(24)19-33)36-20-22-8-4-2-5-9-22/h2-18,29,33-34H,19-21H2,1H3/b15-13+
InChIKeyJKFUPGZWGVZQIO-FYWRMAATSA-N
XLogP6.85
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.47
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)-4-phenylmethoxyphenyl]prop-2-en-1-ol?
The IUPAC name of (E)-1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)-4-phenylmethoxyphenyl]prop-2-en-1-ol (CID 154711574) is (E)-1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)-4-phenylmethoxyphenyl]prop-2-en-1-ol.
What is the SMILES notation for (E)-1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)-4-phenylmethoxyphenyl]prop-2-en-1-ol?
The canonical SMILES for (E)-1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)-4-phenylmethoxyphenyl]prop-2-en-1-ol is COc1cc(C(O)/C=C/c2ccc(OCc3ccccc3)cc2CO)c(Br)cc1OCc1ccccc1.
What is the InChIKey of (E)-1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)-4-phenylmethoxyphenyl]prop-2-en-1-ol?
The InChIKey is JKFUPGZWGVZQIO-FYWRMAATSA-N. The full InChI is InChI=1S/C31H29BrO5/c1-35-30-17-27(28(32)18-31(30)37-21-23-10-6-3-7-11-23)29(34)15-13-24-12-14-26(16-25(24)19-33)36-20-22-8-4-2-5-9-22/h2-18,29,33-34H,19-21H2,1H3/b15-13+.
What are the key properties of (E)-1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)-4-phenylmethoxyphenyl]prop-2-en-1-ol?
(E)-1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)-4-phenylmethoxyphenyl]prop-2-en-1-ol has a molecular weight of 561.47 g/mol, XLogP of 6.85, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-[2-(hydroxymethyl)-4-phenylmethoxyphenyl]prop-2-en-1-ol is sourced from PubChem (CID 154711574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).