[5-(4-bromophenyl)-1,3-dioxan-5-yl]-phenylmethanone

C17H15BrO3 — CID 164670404

IUPAC[5-(4-bromophenyl)-1,3-dioxan-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1(c2ccc(Br)cc2)COCOC1
InChIInChI=1S/C17H15BrO3/c18-15-8-6-14(7-9-15)17(10-20-12-21-11-17)16(19)13-4-2-1-3-5-13/h1-9H,10-12H2
InChIKeyBNOBWWQOXBBEKW-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.57
Rot. Bonds3

About [5-(4-bromophenyl)-1,3-dioxan-5-yl]-phenylmethanone

[5-(4-bromophenyl)-1,3-dioxan-5-yl]-phenylmethanone (PubChem CID 164670404) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is [5-(4-bromophenyl)-1,3-dioxan-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-(4-bromophenyl)-1,3-dioxan-5-yl]-phenylmethanone
PubChem CID164670404
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name[5-(4-bromophenyl)-1,3-dioxan-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1(c2ccc(Br)cc2)COCOC1
InChIInChI=1S/C17H15BrO3/c18-15-8-6-14(7-9-15)17(10-20-12-21-11-17)16(19)13-4-2-1-3-5-13/h1-9H,10-12H2
InChIKeyBNOBWWQOXBBEKW-UHFFFAOYSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-1,3-dioxan-5-yl]-phenylmethanone?
The IUPAC name of [5-(4-bromophenyl)-1,3-dioxan-5-yl]-phenylmethanone (CID 164670404) is [5-(4-bromophenyl)-1,3-dioxan-5-yl]-phenylmethanone.
What is the SMILES notation for [5-(4-bromophenyl)-1,3-dioxan-5-yl]-phenylmethanone?
The canonical SMILES for [5-(4-bromophenyl)-1,3-dioxan-5-yl]-phenylmethanone is O=C(c1ccccc1)C1(c2ccc(Br)cc2)COCOC1.
What is the InChIKey of [5-(4-bromophenyl)-1,3-dioxan-5-yl]-phenylmethanone?
The InChIKey is BNOBWWQOXBBEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO3/c18-15-8-6-14(7-9-15)17(10-20-12-21-11-17)16(19)13-4-2-1-3-5-13/h1-9H,10-12H2.
What are the key properties of [5-(4-bromophenyl)-1,3-dioxan-5-yl]-phenylmethanone?
[5-(4-bromophenyl)-1,3-dioxan-5-yl]-phenylmethanone has a molecular weight of 347.21 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-1,3-dioxan-5-yl]-phenylmethanone is sourced from PubChem (CID 164670404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).