[4-[(E)-2-(3-bromo-2-methylphenyl)ethenyl]-5-chloro-2-methoxyphenyl]methanol

C17H16BrClO2 — CID 129020325

IUPAC[4-[(E)-2-(3-bromo-2-methylphenyl)ethenyl]-5-chloro-2-methoxyphenyl]methanol
SMILESCOc1cc(/C=C/c2cccc(Br)c2C)c(Cl)cc1CO
InChIInChI=1S/C17H16BrClO2/c1-11-12(4-3-5-15(11)18)6-7-13-9-17(21-2)14(10-20)8-16(13)19/h3-9,20H,10H2,1-2H3/b7-6+
InChIKeyOFXRIVIUFNOQKG-VOTSOKGWSA-N
MW367.67 g/mol
LogP5.08
Rot. Bonds4

About [4-[(E)-2-(3-bromo-2-methylphenyl)ethenyl]-5-chloro-2-methoxyphenyl]methanol

[4-[(E)-2-(3-bromo-2-methylphenyl)ethenyl]-5-chloro-2-methoxyphenyl]methanol (PubChem CID 129020325) has the molecular formula C17H16BrClO2 and a molecular weight of 367.67 g/mol. Its IUPAC name is [4-[(E)-2-(3-bromo-2-methylphenyl)ethenyl]-5-chloro-2-methoxyphenyl]methanol.

Molecular Properties

Compound Name[4-[(E)-2-(3-bromo-2-methylphenyl)ethenyl]-5-chloro-2-methoxyphenyl]methanol
PubChem CID129020325
Molecular FormulaC17H16BrClO2
Molecular Weight367.67 g/mol
Exact Mass366.00
IUPAC Name[4-[(E)-2-(3-bromo-2-methylphenyl)ethenyl]-5-chloro-2-methoxyphenyl]methanol
SMILESCOc1cc(/C=C/c2cccc(Br)c2C)c(Cl)cc1CO
InChIInChI=1S/C17H16BrClO2/c1-11-12(4-3-5-15(11)18)6-7-13-9-17(21-2)14(10-20)8-16(13)19/h3-9,20H,10H2,1-2H3/b7-6+
InChIKeyOFXRIVIUFNOQKG-VOTSOKGWSA-N
XLogP5.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.67
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3-bromo-2-methylphenyl)ethenyl]-5-chloro-2-methoxyphenyl]methanol?
The IUPAC name of [4-[(E)-2-(3-bromo-2-methylphenyl)ethenyl]-5-chloro-2-methoxyphenyl]methanol (CID 129020325) is [4-[(E)-2-(3-bromo-2-methylphenyl)ethenyl]-5-chloro-2-methoxyphenyl]methanol.
What is the SMILES notation for [4-[(E)-2-(3-bromo-2-methylphenyl)ethenyl]-5-chloro-2-methoxyphenyl]methanol?
The canonical SMILES for [4-[(E)-2-(3-bromo-2-methylphenyl)ethenyl]-5-chloro-2-methoxyphenyl]methanol is COc1cc(/C=C/c2cccc(Br)c2C)c(Cl)cc1CO.
What is the InChIKey of [4-[(E)-2-(3-bromo-2-methylphenyl)ethenyl]-5-chloro-2-methoxyphenyl]methanol?
The InChIKey is OFXRIVIUFNOQKG-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H16BrClO2/c1-11-12(4-3-5-15(11)18)6-7-13-9-17(21-2)14(10-20)8-16(13)19/h3-9,20H,10H2,1-2H3/b7-6+.
What are the key properties of [4-[(E)-2-(3-bromo-2-methylphenyl)ethenyl]-5-chloro-2-methoxyphenyl]methanol?
[4-[(E)-2-(3-bromo-2-methylphenyl)ethenyl]-5-chloro-2-methoxyphenyl]methanol has a molecular weight of 367.67 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3-bromo-2-methylphenyl)ethenyl]-5-chloro-2-methoxyphenyl]methanol is sourced from PubChem (CID 129020325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).