ethyl 9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene-13-carboxylate

C23H19ClN4O4 — CID 71570056

IUPACethyl 9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene-13-carboxylate
SMILESCCOC(=O)c1nc2c3c(ncn2n1)Oc1cc(OCC)ccc1C3c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN4O4/c1-3-30-15-9-10-16-17(11-15)32-22-19(18(16)13-5-7-14(24)8-6-13)21-26-20(23(29)31-4-2)27-28(21)12-25-22/h5-12,18H,3-4H2,1-2H3
InChIKeyHPQPOQWRJPMRLN-UHFFFAOYSA-N
MW450.88 g/mol
LogP4.64
Rot. Bonds5

About ethyl 9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene-13-carboxylate

ethyl 9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene-13-carboxylate (PubChem CID 71570056) has the molecular formula C23H19ClN4O4 and a molecular weight of 450.88 g/mol. Its IUPAC name is ethyl 9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene-13-carboxylate.

Molecular Properties

Compound Nameethyl 9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene-13-carboxylate
PubChem CID71570056
Molecular FormulaC23H19ClN4O4
Molecular Weight450.88 g/mol
Exact Mass450.11
IUPAC Nameethyl 9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene-13-carboxylate
SMILESCCOC(=O)c1nc2c3c(ncn2n1)Oc1cc(OCC)ccc1C3c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN4O4/c1-3-30-15-9-10-16-17(11-15)32-22-19(18(16)13-5-7-14(24)8-6-13)21-26-20(23(29)31-4-2)27-28(21)12-25-22/h5-12,18H,3-4H2,1-2H3
InChIKeyHPQPOQWRJPMRLN-UHFFFAOYSA-N
XLogP4.64
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene-13-carboxylate?
The IUPAC name of ethyl 9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene-13-carboxylate (CID 71570056) is ethyl 9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene-13-carboxylate.
What is the SMILES notation for ethyl 9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene-13-carboxylate?
The canonical SMILES for ethyl 9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene-13-carboxylate is CCOC(=O)c1nc2c3c(ncn2n1)Oc1cc(OCC)ccc1C3c1ccc(Cl)cc1.
What is the InChIKey of ethyl 9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene-13-carboxylate?
The InChIKey is HPQPOQWRJPMRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4/c1-3-30-15-9-10-16-17(11-15)32-22-19(18(16)13-5-7-14(24)8-6-13)21-26-20(23(29)31-4-2)27-28(21)12-25-22/h5-12,18H,3-4H2,1-2H3.
What are the key properties of ethyl 9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene-13-carboxylate?
ethyl 9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene-13-carboxylate has a molecular weight of 450.88 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(4-chlorophenyl)-5-ethoxy-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene-13-carboxylate is sourced from PubChem (CID 71570056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).