4-bromo-N-(2-hydroxyethyl)benzamide;bis(2-(4-bromophenyl)-4,5-dihydro-1,3-oxazole);thionyl dichloride;hydrochloride

C27H27Br3Cl3N3O5S — CID 162164596

IUPAC4-bromo-N-(2-hydroxyethyl)benzamide;bis(2-(4-bromophenyl)-4,5-dihydro-1,3-oxazole);thionyl dichloride;hydrochloride
SMILESBrc1ccc(C2=NCCO2)cc1.Brc1ccc(C2=NCCO2)cc1.Cl.O=C(NCCO)c1ccc(Br)cc1.O=S(Cl)Cl
InChIInChI=1S/C9H10BrNO2.2C9H8BrNO.Cl2OS.ClH/c10-8-3-1-7(2-4-8)9(13)11-5-6-12;2*10-8-3-1-7(2-4-8)9-11-5-6-12-9;1-4(2)3;/h1-4,12H,5-6H2,(H,11,13);2*1-4H,5-6H2;;1H
InChIKeyXOIVVXQUPSNLBD-UHFFFAOYSA-N
MW851.67 g/mol
LogP7.09
Rot. Bonds5

About 4-bromo-N-(2-hydroxyethyl)benzamide;bis(2-(4-bromophenyl)-4,5-dihydro-1,3-oxazole);thionyl dichloride;hydrochloride

4-bromo-N-(2-hydroxyethyl)benzamide;bis(2-(4-bromophenyl)-4,5-dihydro-1,3-oxazole);thionyl dichloride;hydrochloride (PubChem CID 162164596) has the molecular formula C27H27Br3Cl3N3O5S and a molecular weight of 851.67 g/mol. Its IUPAC name is 4-bromo-N-(2-hydroxyethyl)benzamide;bis(2-(4-bromophenyl)-4,5-dihydro-1,3-oxazole);thionyl dichloride;hydrochloride.

Molecular Properties

Compound Name4-bromo-N-(2-hydroxyethyl)benzamide;bis(2-(4-bromophenyl)-4,5-dihydro-1,3-oxazole);thionyl dichloride;hydrochloride
PubChem CID162164596
Molecular FormulaC27H27Br3Cl3N3O5S
Molecular Weight851.67 g/mol
Exact Mass846.83
IUPAC Name4-bromo-N-(2-hydroxyethyl)benzamide;bis(2-(4-bromophenyl)-4,5-dihydro-1,3-oxazole);thionyl dichloride;hydrochloride
SMILESBrc1ccc(C2=NCCO2)cc1.Brc1ccc(C2=NCCO2)cc1.Cl.O=C(NCCO)c1ccc(Br)cc1.O=S(Cl)Cl
InChIInChI=1S/C9H10BrNO2.2C9H8BrNO.Cl2OS.ClH/c10-8-3-1-7(2-4-8)9(13)11-5-6-12;2*10-8-3-1-7(2-4-8)9-11-5-6-12-9;1-4(2)3;/h1-4,12H,5-6H2,(H,11,13);2*1-4H,5-6H2;;1H
InChIKeyXOIVVXQUPSNLBD-UHFFFAOYSA-N
XLogP7.09
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.67
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4-bromophenyl)-(4,5-dihydro-1,3-oxazol-2-yl)methanone
CID 175204444
4-[5-(4-bromophenyl)triazol-1-yl]-N-(2-hydroxyethyl)benzamide
CID 16652463
4-bromo-N-[2-(1,3-dioxolan-2-yl)ethyl]benzamide
CID 110369907
4-bromo-N-(chloromethyl)benzamide
CID 29079018
4-(bromomethyl)-N-(2-hydroxyethyl)benzamide
CID 82110896
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CID 39820563
4-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]phenol
CID 136740069
N-(2-hydroxyethyl)-4-(3-oxido-2,4-dihydro-1H-1,3,5-triazin-6-yl)benzamide
CID 88703727
4-bromo-N-[2-(cyclopropanecarbonylamino)ethyl]benzamide
CID 47098981
4-bromo-N-(3-morpholin-4-ylpropyl)benzamide
CID 2298646
4-bromo-N-[3-(N-methylanilino)propyl]benzamide
CID 8802898
2-(4-bromophenyl)-7-N,19-N-bis(2-hydroxyethyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-dicarboxamide
CID 71520851

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-hydroxyethyl)benzamide;bis(2-(4-bromophenyl)-4,5-dihydro-1,3-oxazole);thionyl dichloride;hydrochloride?
The IUPAC name of 4-bromo-N-(2-hydroxyethyl)benzamide;bis(2-(4-bromophenyl)-4,5-dihydro-1,3-oxazole);thionyl dichloride;hydrochloride (CID 162164596) is 4-bromo-N-(2-hydroxyethyl)benzamide;bis(2-(4-bromophenyl)-4,5-dihydro-1,3-oxazole);thionyl dichloride;hydrochloride.
What is the SMILES notation for 4-bromo-N-(2-hydroxyethyl)benzamide;bis(2-(4-bromophenyl)-4,5-dihydro-1,3-oxazole);thionyl dichloride;hydrochloride?
The canonical SMILES for 4-bromo-N-(2-hydroxyethyl)benzamide;bis(2-(4-bromophenyl)-4,5-dihydro-1,3-oxazole);thionyl dichloride;hydrochloride is Brc1ccc(C2=NCCO2)cc1.Brc1ccc(C2=NCCO2)cc1.Cl.O=C(NCCO)c1ccc(Br)cc1.O=S(Cl)Cl.
What is the InChIKey of 4-bromo-N-(2-hydroxyethyl)benzamide;bis(2-(4-bromophenyl)-4,5-dihydro-1,3-oxazole);thionyl dichloride;hydrochloride?
The InChIKey is XOIVVXQUPSNLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2.2C9H8BrNO.Cl2OS.ClH/c10-8-3-1-7(2-4-8)9(13)11-5-6-12;2*10-8-3-1-7(2-4-8)9-11-5-6-12-9;1-4(2)3;/h1-4,12H,5-6H2,(H,11,13);2*1-4H,5-6H2;;1H.
What are the key properties of 4-bromo-N-(2-hydroxyethyl)benzamide;bis(2-(4-bromophenyl)-4,5-dihydro-1,3-oxazole);thionyl dichloride;hydrochloride?
4-bromo-N-(2-hydroxyethyl)benzamide;bis(2-(4-bromophenyl)-4,5-dihydro-1,3-oxazole);thionyl dichloride;hydrochloride has a molecular weight of 851.67 g/mol, XLogP of 7.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-hydroxyethyl)benzamide;bis(2-(4-bromophenyl)-4,5-dihydro-1,3-oxazole);thionyl dichloride;hydrochloride is sourced from PubChem (CID 162164596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).