2-[3-(2-bromopropyl)-4-methoxyphenyl]-4-prop-2-enylphenol

C19H21BrO2 — CID 53392954

IUPAC2-[3-(2-bromopropyl)-4-methoxyphenyl]-4-prop-2-enylphenol
SMILESC=CCc1ccc(O)c(-c2ccc(OC)c(CC(C)Br)c2)c1
InChIInChI=1S/C19H21BrO2/c1-4-5-14-6-8-18(21)17(11-14)15-7-9-19(22-3)16(12-15)10-13(2)20/h4,6-9,11-13,21H,1,5,10H2,2-3H3
InChIKeyRUVFYCSQNLFKOK-UHFFFAOYSA-N
MW361.28 g/mol
LogP5.12
Rot. Bonds6

About 2-[3-(2-bromopropyl)-4-methoxyphenyl]-4-prop-2-enylphenol

2-[3-(2-bromopropyl)-4-methoxyphenyl]-4-prop-2-enylphenol (PubChem CID 53392954) has the molecular formula C19H21BrO2 and a molecular weight of 361.28 g/mol. Its IUPAC name is 2-[3-(2-bromopropyl)-4-methoxyphenyl]-4-prop-2-enylphenol.

Molecular Properties

Compound Name2-[3-(2-bromopropyl)-4-methoxyphenyl]-4-prop-2-enylphenol
PubChem CID53392954
Molecular FormulaC19H21BrO2
Molecular Weight361.28 g/mol
Exact Mass360.07
IUPAC Name2-[3-(2-bromopropyl)-4-methoxyphenyl]-4-prop-2-enylphenol
SMILESC=CCc1ccc(O)c(-c2ccc(OC)c(CC(C)Br)c2)c1
InChIInChI=1S/C19H21BrO2/c1-4-5-14-6-8-18(21)17(11-14)15-7-9-19(22-3)16(12-15)10-13(2)20/h4,6-9,11-13,21H,1,5,10H2,2-3H3
InChIKeyRUVFYCSQNLFKOK-UHFFFAOYSA-N
XLogP5.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.28
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromopropyl)-4-methoxyphenyl]-4-prop-2-enylphenol?
The IUPAC name of 2-[3-(2-bromopropyl)-4-methoxyphenyl]-4-prop-2-enylphenol (CID 53392954) is 2-[3-(2-bromopropyl)-4-methoxyphenyl]-4-prop-2-enylphenol.
What is the SMILES notation for 2-[3-(2-bromopropyl)-4-methoxyphenyl]-4-prop-2-enylphenol?
The canonical SMILES for 2-[3-(2-bromopropyl)-4-methoxyphenyl]-4-prop-2-enylphenol is C=CCc1ccc(O)c(-c2ccc(OC)c(CC(C)Br)c2)c1.
What is the InChIKey of 2-[3-(2-bromopropyl)-4-methoxyphenyl]-4-prop-2-enylphenol?
The InChIKey is RUVFYCSQNLFKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO2/c1-4-5-14-6-8-18(21)17(11-14)15-7-9-19(22-3)16(12-15)10-13(2)20/h4,6-9,11-13,21H,1,5,10H2,2-3H3.
What are the key properties of 2-[3-(2-bromopropyl)-4-methoxyphenyl]-4-prop-2-enylphenol?
2-[3-(2-bromopropyl)-4-methoxyphenyl]-4-prop-2-enylphenol has a molecular weight of 361.28 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromopropyl)-4-methoxyphenyl]-4-prop-2-enylphenol is sourced from PubChem (CID 53392954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).