methyl 3-(4-bromophenyl)-9-chloro-6-hydroxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate

C24H17BrClNO5 — CID 129150561

IUPACmethyl 3-(4-bromophenyl)-9-chloro-6-hydroxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C2(c3ccc(Br)cc3)Oc3cncc(Cl)c3C(=O)C12O
InChIInChI=1S/C24H17BrClNO5/c1-31-22(29)20-19(13-5-3-2-4-6-13)24(14-7-9-15(25)10-8-14)23(20,30)21(28)18-16(26)11-27-12-17(18)32-24/h2-12,19-20,30H,1H3
InChIKeyIODVAUSRLISYSD-UHFFFAOYSA-N
MW514.76 g/mol
LogP4.29
Rot. Bonds3

About methyl 3-(4-bromophenyl)-9-chloro-6-hydroxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate

methyl 3-(4-bromophenyl)-9-chloro-6-hydroxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate (PubChem CID 129150561) has the molecular formula C24H17BrClNO5 and a molecular weight of 514.76 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-9-chloro-6-hydroxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-9-chloro-6-hydroxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate
PubChem CID129150561
Molecular FormulaC24H17BrClNO5
Molecular Weight514.76 g/mol
Exact Mass513.00
IUPAC Namemethyl 3-(4-bromophenyl)-9-chloro-6-hydroxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C2(c3ccc(Br)cc3)Oc3cncc(Cl)c3C(=O)C12O
InChIInChI=1S/C24H17BrClNO5/c1-31-22(29)20-19(13-5-3-2-4-6-13)24(14-7-9-15(25)10-8-14)23(20,30)21(28)18-16(26)11-27-12-17(18)32-24/h2-12,19-20,30H,1H3
InChIKeyIODVAUSRLISYSD-UHFFFAOYSA-N
XLogP4.29
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.76
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-(4-bromophenyl)-9-chloro-6-hydroxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-9-chloro-6-hydroxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate?
The IUPAC name of methyl 3-(4-bromophenyl)-9-chloro-6-hydroxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate (CID 129150561) is methyl 3-(4-bromophenyl)-9-chloro-6-hydroxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-9-chloro-6-hydroxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate?
The canonical SMILES for methyl 3-(4-bromophenyl)-9-chloro-6-hydroxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate is COC(=O)C1C(c2ccccc2)C2(c3ccc(Br)cc3)Oc3cncc(Cl)c3C(=O)C12O.
What is the InChIKey of methyl 3-(4-bromophenyl)-9-chloro-6-hydroxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate?
The InChIKey is IODVAUSRLISYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrClNO5/c1-31-22(29)20-19(13-5-3-2-4-6-13)24(14-7-9-15(25)10-8-14)23(20,30)21(28)18-16(26)11-27-12-17(18)32-24/h2-12,19-20,30H,1H3.
What are the key properties of methyl 3-(4-bromophenyl)-9-chloro-6-hydroxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate?
methyl 3-(4-bromophenyl)-9-chloro-6-hydroxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate has a molecular weight of 514.76 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-9-chloro-6-hydroxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate is sourced from PubChem (CID 129150561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).