methyl 3-chloro-5-[(E)-(7-chloro-9,9-dimethyl-2,11-dioxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)methyl]benzoate

C21H15Cl2NO5 — CID 143538426

IUPACmethyl 3-chloro-5-[(E)-(7-chloro-9,9-dimethyl-2,11-dioxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)methyl]benzoate
SMILESCOC(=O)c1cc(Cl)cc(/C=C2/C(=O)N3C(=O)OC(C)(C)c4c(Cl)ccc2c43)c1
InChIInChI=1S/C21H15Cl2NO5/c1-21(2)16-15(23)5-4-13-14(18(25)24(17(13)16)20(27)29-21)8-10-6-11(19(26)28-3)9-12(22)7-10/h4-9H,1-3H3/b14-8+
InChIKeyDMYQBVKVIULXEX-RIYZIHGNSA-N
MW432.26 g/mol
LogP5.05
Rot. Bonds2

About methyl 3-chloro-5-[(E)-(7-chloro-9,9-dimethyl-2,11-dioxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)methyl]benzoate

methyl 3-chloro-5-[(E)-(7-chloro-9,9-dimethyl-2,11-dioxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)methyl]benzoate (PubChem CID 143538426) has the molecular formula C21H15Cl2NO5 and a molecular weight of 432.26 g/mol. Its IUPAC name is methyl 3-chloro-5-[(E)-(7-chloro-9,9-dimethyl-2,11-dioxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[(E)-(7-chloro-9,9-dimethyl-2,11-dioxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)methyl]benzoate
PubChem CID143538426
Molecular FormulaC21H15Cl2NO5
Molecular Weight432.26 g/mol
Exact Mass431.03
IUPAC Namemethyl 3-chloro-5-[(E)-(7-chloro-9,9-dimethyl-2,11-dioxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)methyl]benzoate
SMILESCOC(=O)c1cc(Cl)cc(/C=C2/C(=O)N3C(=O)OC(C)(C)c4c(Cl)ccc2c43)c1
InChIInChI=1S/C21H15Cl2NO5/c1-21(2)16-15(23)5-4-13-14(18(25)24(17(13)16)20(27)29-21)8-10-6-11(19(26)28-3)9-12(22)7-10/h4-9H,1-3H3/b14-8+
InChIKeyDMYQBVKVIULXEX-RIYZIHGNSA-N
XLogP5.05
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.26
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl 3-chloro-5-[(E)-(7-chloro-9,9-dimethyl-2,11-dioxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[(E)-(7-chloro-9,9-dimethyl-2,11-dioxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)methyl]benzoate?
The IUPAC name of methyl 3-chloro-5-[(E)-(7-chloro-9,9-dimethyl-2,11-dioxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)methyl]benzoate (CID 143538426) is methyl 3-chloro-5-[(E)-(7-chloro-9,9-dimethyl-2,11-dioxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 3-chloro-5-[(E)-(7-chloro-9,9-dimethyl-2,11-dioxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)methyl]benzoate?
The canonical SMILES for methyl 3-chloro-5-[(E)-(7-chloro-9,9-dimethyl-2,11-dioxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)methyl]benzoate is COC(=O)c1cc(Cl)cc(/C=C2/C(=O)N3C(=O)OC(C)(C)c4c(Cl)ccc2c43)c1.
What is the InChIKey of methyl 3-chloro-5-[(E)-(7-chloro-9,9-dimethyl-2,11-dioxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)methyl]benzoate?
The InChIKey is DMYQBVKVIULXEX-RIYZIHGNSA-N. The full InChI is InChI=1S/C21H15Cl2NO5/c1-21(2)16-15(23)5-4-13-14(18(25)24(17(13)16)20(27)29-21)8-10-6-11(19(26)28-3)9-12(22)7-10/h4-9H,1-3H3/b14-8+.
What are the key properties of methyl 3-chloro-5-[(E)-(7-chloro-9,9-dimethyl-2,11-dioxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)methyl]benzoate?
methyl 3-chloro-5-[(E)-(7-chloro-9,9-dimethyl-2,11-dioxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)methyl]benzoate has a molecular weight of 432.26 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-[(E)-(7-chloro-9,9-dimethyl-2,11-dioxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylidene)methyl]benzoate is sourced from PubChem (CID 143538426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).