3-(2-benzyl-1,3-dioxol-4-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one

C19H15BrO4 — CID 70155298

IUPAC3-(2-benzyl-1,3-dioxol-4-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(C=CC1=COC(Cc2ccccc2)O1)c1cc(Br)ccc1O
InChIInChI=1S/C19H15BrO4/c20-14-6-8-17(21)16(11-14)18(22)9-7-15-12-23-19(24-15)10-13-4-2-1-3-5-13/h1-9,11-12,19,21H,10H2
InChIKeySNTZSQJKIVPUER-UHFFFAOYSA-N
MW387.23 g/mol
LogP4.35
Rot. Bonds5

About 3-(2-benzyl-1,3-dioxol-4-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one

3-(2-benzyl-1,3-dioxol-4-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 70155298) has the molecular formula C19H15BrO4 and a molecular weight of 387.23 g/mol. Its IUPAC name is 3-(2-benzyl-1,3-dioxol-4-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-benzyl-1,3-dioxol-4-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
PubChem CID70155298
Molecular FormulaC19H15BrO4
Molecular Weight387.23 g/mol
Exact Mass386.02
IUPAC Name3-(2-benzyl-1,3-dioxol-4-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(C=CC1=COC(Cc2ccccc2)O1)c1cc(Br)ccc1O
InChIInChI=1S/C19H15BrO4/c20-14-6-8-17(21)16(11-14)18(22)9-7-15-12-23-19(24-15)10-13-4-2-1-3-5-13/h1-9,11-12,19,21H,10H2
InChIKeySNTZSQJKIVPUER-UHFFFAOYSA-N
XLogP4.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-aminophenyl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
CID 6474698
(E)-1-(5-benzyl-2-hydroxyphenyl)-3-phenylprop-2-en-1-one
CID 70236184
1-(5-bromo-2-hydroxyphenyl)-3-(3-chlorophenyl)prop-2-en-1-one
CID 67174273
(E)-3-(1-benzothiophen-3-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
CID 166635556
1-(5-bromo-2-fluorophenyl)-3-phenylprop-2-en-1-one
CID 71848316
1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one
CID 154574212
(E)-3-(4-bromophenyl)-1-(5-chloro-2-hydroxyphenyl)prop-2-en-1-one
CID 75539269
3-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
CID 70155296
(E)-1-(2-hydroxy-5-methylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 13145088
3-[4-hydroxy-3-(3-phenylprop-2-enoyl)phenyl]prop-2-enoic acid
CID 54370841
(3-methylphenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786463
(5Z)-3-benzyl-5-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 14940428

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyl-1,3-dioxol-4-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(2-benzyl-1,3-dioxol-4-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one (CID 70155298) is 3-(2-benzyl-1,3-dioxol-4-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-benzyl-1,3-dioxol-4-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2-benzyl-1,3-dioxol-4-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one is O=C(C=CC1=COC(Cc2ccccc2)O1)c1cc(Br)ccc1O.
What is the InChIKey of 3-(2-benzyl-1,3-dioxol-4-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is SNTZSQJKIVPUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrO4/c20-14-6-8-17(21)16(11-14)18(22)9-7-15-12-23-19(24-15)10-13-4-2-1-3-5-13/h1-9,11-12,19,21H,10H2.
What are the key properties of 3-(2-benzyl-1,3-dioxol-4-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one?
3-(2-benzyl-1,3-dioxol-4-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 387.23 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzyl-1,3-dioxol-4-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 70155298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).