[1-(4-bromophenyl)-1-oxopropan-2-yl] N,N-diphenylcarbamate

C22H18BrNO3 — CID 135010472

IUPAC[1-(4-bromophenyl)-1-oxopropan-2-yl] N,N-diphenylcarbamate
SMILESCC(OC(=O)N(c1ccccc1)c1ccccc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H18BrNO3/c1-16(21(25)17-12-14-18(23)15-13-17)27-22(26)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-16H,1H3
InChIKeyKHDXLFACRCNFFE-UHFFFAOYSA-N
MW424.29 g/mol
LogP6.00
Rot. Bonds5

About [1-(4-bromophenyl)-1-oxopropan-2-yl] N,N-diphenylcarbamate

[1-(4-bromophenyl)-1-oxopropan-2-yl] N,N-diphenylcarbamate (PubChem CID 135010472) has the molecular formula C22H18BrNO3 and a molecular weight of 424.29 g/mol. Its IUPAC name is [1-(4-bromophenyl)-1-oxopropan-2-yl] N,N-diphenylcarbamate.

Molecular Properties

Compound Name[1-(4-bromophenyl)-1-oxopropan-2-yl] N,N-diphenylcarbamate
PubChem CID135010472
Molecular FormulaC22H18BrNO3
Molecular Weight424.29 g/mol
Exact Mass423.05
IUPAC Name[1-(4-bromophenyl)-1-oxopropan-2-yl] N,N-diphenylcarbamate
SMILESCC(OC(=O)N(c1ccccc1)c1ccccc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H18BrNO3/c1-16(21(25)17-12-14-18(23)15-13-17)27-22(26)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-16H,1H3
InChIKeyKHDXLFACRCNFFE-UHFFFAOYSA-N
XLogP6.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.29
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-1-oxopropan-2-yl] N,N-diphenylcarbamate?
The IUPAC name of [1-(4-bromophenyl)-1-oxopropan-2-yl] N,N-diphenylcarbamate (CID 135010472) is [1-(4-bromophenyl)-1-oxopropan-2-yl] N,N-diphenylcarbamate.
What is the SMILES notation for [1-(4-bromophenyl)-1-oxopropan-2-yl] N,N-diphenylcarbamate?
The canonical SMILES for [1-(4-bromophenyl)-1-oxopropan-2-yl] N,N-diphenylcarbamate is CC(OC(=O)N(c1ccccc1)c1ccccc1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of [1-(4-bromophenyl)-1-oxopropan-2-yl] N,N-diphenylcarbamate?
The InChIKey is KHDXLFACRCNFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO3/c1-16(21(25)17-12-14-18(23)15-13-17)27-22(26)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-16H,1H3.
What are the key properties of [1-(4-bromophenyl)-1-oxopropan-2-yl] N,N-diphenylcarbamate?
[1-(4-bromophenyl)-1-oxopropan-2-yl] N,N-diphenylcarbamate has a molecular weight of 424.29 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-1-oxopropan-2-yl] N,N-diphenylcarbamate is sourced from PubChem (CID 135010472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).