dimethyl 3-(4-chlorophenyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene-4,5-dicarboxylate

C26H18ClNO5 — CID 46895467

IUPACdimethyl 3-(4-chlorophenyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene-4,5-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2n(c1-c1ccc(Cl)cc1)-c1ccccc1Oc1ccccc1-2
InChIInChI=1S/C26H18ClNO5/c1-31-25(29)21-22(26(30)32-2)24-17-7-3-5-9-19(17)33-20-10-6-4-8-18(20)28(24)23(21)15-11-13-16(27)14-12-15/h3-14H,1-2H3
InChIKeyILWZNXIHOOLJCC-UHFFFAOYSA-N
MW459.89 g/mol
LogP6.14
Rot. Bonds3

About dimethyl 3-(4-chlorophenyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene-4,5-dicarboxylate

dimethyl 3-(4-chlorophenyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene-4,5-dicarboxylate (PubChem CID 46895467) has the molecular formula C26H18ClNO5 and a molecular weight of 459.89 g/mol. Its IUPAC name is dimethyl 3-(4-chlorophenyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-chlorophenyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene-4,5-dicarboxylate
PubChem CID46895467
Molecular FormulaC26H18ClNO5
Molecular Weight459.89 g/mol
Exact Mass459.09
IUPAC Namedimethyl 3-(4-chlorophenyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene-4,5-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2n(c1-c1ccc(Cl)cc1)-c1ccccc1Oc1ccccc1-2
InChIInChI=1S/C26H18ClNO5/c1-31-25(29)21-22(26(30)32-2)24-17-7-3-5-9-19(17)33-20-10-6-4-8-18(20)28(24)23(21)15-11-13-16(27)14-12-15/h3-14H,1-2H3
InChIKeyILWZNXIHOOLJCC-UHFFFAOYSA-N
XLogP6.14
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.89
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 3-(4-chlorophenyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene-4,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-chlorophenyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-chlorophenyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene-4,5-dicarboxylate (CID 46895467) is dimethyl 3-(4-chlorophenyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-chlorophenyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-chlorophenyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene-4,5-dicarboxylate is COC(=O)c1c(C(=O)OC)c2n(c1-c1ccc(Cl)cc1)-c1ccccc1Oc1ccccc1-2.
What is the InChIKey of dimethyl 3-(4-chlorophenyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene-4,5-dicarboxylate?
The InChIKey is ILWZNXIHOOLJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClNO5/c1-31-25(29)21-22(26(30)32-2)24-17-7-3-5-9-19(17)33-20-10-6-4-8-18(20)28(24)23(21)15-11-13-16(27)14-12-15/h3-14H,1-2H3.
What are the key properties of dimethyl 3-(4-chlorophenyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene-4,5-dicarboxylate?
dimethyl 3-(4-chlorophenyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene-4,5-dicarboxylate has a molecular weight of 459.89 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-chlorophenyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene-4,5-dicarboxylate is sourced from PubChem (CID 46895467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).