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

C24H17Cl2NO5 — CID 129139318

IUPACmethyl 11-chloro-3-(4-chlorophenyl)-6-hydroxy-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C2(c3ccc(Cl)cc3)Oc3cc(Cl)cnc3C(=O)C12O
InChIInChI=1S/C24H17Cl2NO5/c1-31-22(29)19-18(13-5-3-2-4-6-13)24(14-7-9-15(25)10-8-14)23(19,30)21(28)20-17(32-24)11-16(26)12-27-20/h2-12,18-19,30H,1H3
InChIKeyCYKYXHXLIHWFDP-UHFFFAOYSA-N
MW470.31 g/mol
LogP4.18
Rot. Bonds3

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

methyl 11-chloro-3-(4-chlorophenyl)-6-hydroxy-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate (PubChem CID 129139318) has the molecular formula C24H17Cl2NO5 and a molecular weight of 470.31 g/mol. Its IUPAC name is methyl 11-chloro-3-(4-chlorophenyl)-6-hydroxy-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl 11-chloro-3-(4-chlorophenyl)-6-hydroxy-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate
PubChem CID129139318
Molecular FormulaC24H17Cl2NO5
Molecular Weight470.31 g/mol
Exact Mass469.05
IUPAC Namemethyl 11-chloro-3-(4-chlorophenyl)-6-hydroxy-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C2(c3ccc(Cl)cc3)Oc3cc(Cl)cnc3C(=O)C12O
InChIInChI=1S/C24H17Cl2NO5/c1-31-22(29)19-18(13-5-3-2-4-6-13)24(14-7-9-15(25)10-8-14)23(19,30)21(28)20-17(32-24)11-16(26)12-27-20/h2-12,18-19,30H,1H3
InChIKeyCYKYXHXLIHWFDP-UHFFFAOYSA-N
XLogP4.18
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
methyl 3-[4-(difluoromethyl)phenyl]-6-hydroxy-9-methoxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate
CID 129150586
methyl (1S,9R,10S,11R)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene-11-carboxylate
CID 129156145
bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate
CID 159454695
methyl (1R,10S,11S)-5-chloro-1,12,12-trihydroxy-3-methoxy-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-4-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
CID 140787843
methyl (1R,10S,11S)-9-(4-bromophenyl)-1,12,12-trihydroxy-3,5-dimethoxy-10-phenyl-8-oxa-4-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
CID 140787864
(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(methoxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
CID 129139412
9-(4-bromophenyl)-5-chloro-1-hydroxy-10-phenyl-8,13-dioxa-3-azatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one
CID 129165095
methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3,3a-diphenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
CID 6636247
(2S,3R,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N,3-trimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
CID 129139081
(2R,5R,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-4-methylidene-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one
CID 129138527
methyl (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate
CID 155631821

Frequently Asked Questions

What is the IUPAC name of methyl 11-chloro-3-(4-chlorophenyl)-6-hydroxy-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate?
The IUPAC name of methyl 11-chloro-3-(4-chlorophenyl)-6-hydroxy-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate (CID 129139318) is methyl 11-chloro-3-(4-chlorophenyl)-6-hydroxy-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate.
What is the SMILES notation for methyl 11-chloro-3-(4-chlorophenyl)-6-hydroxy-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate?
The canonical SMILES for methyl 11-chloro-3-(4-chlorophenyl)-6-hydroxy-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate is COC(=O)C1C(c2ccccc2)C2(c3ccc(Cl)cc3)Oc3cc(Cl)cnc3C(=O)C12O.
What is the InChIKey of methyl 11-chloro-3-(4-chlorophenyl)-6-hydroxy-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate?
The InChIKey is CYKYXHXLIHWFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2NO5/c1-31-22(29)19-18(13-5-3-2-4-6-13)24(14-7-9-15(25)10-8-14)23(19,30)21(28)20-17(32-24)11-16(26)12-27-20/h2-12,18-19,30H,1H3.
What are the key properties of methyl 11-chloro-3-(4-chlorophenyl)-6-hydroxy-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate?
methyl 11-chloro-3-(4-chlorophenyl)-6-hydroxy-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate has a molecular weight of 470.31 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-chloro-3-(4-chlorophenyl)-6-hydroxy-7-oxo-4-phenyl-2-oxa-9-azatricyclo[6.4.0.03,6]dodeca-1(8),9,11-triene-5-carboxylate is sourced from PubChem (CID 129139318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).