9-(4-chlorophenyl)-13-(3-chloropropyl)-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

C23H20Cl2N4O2 — CID 71570212

IUPAC9-(4-chlorophenyl)-13-(3-chloropropyl)-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
SMILESCCOc1ccc2c(c1)Oc1ncn3nc(CCCCl)nc3c1C2c1ccc(Cl)cc1
InChIInChI=1S/C23H20Cl2N4O2/c1-2-30-16-9-10-17-18(12-16)31-23-21(20(17)14-5-7-15(25)8-6-14)22-27-19(4-3-11-24)28-29(22)13-26-23/h5-10,12-13,20H,2-4,11H2,1H3
InChIKeyYMXVXYUCCZIJCA-UHFFFAOYSA-N
MW455.35 g/mol
LogP5.63
Rot. Bonds6

About 9-(4-chlorophenyl)-13-(3-chloropropyl)-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

9-(4-chlorophenyl)-13-(3-chloropropyl)-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 (PubChem CID 71570212) has the molecular formula C23H20Cl2N4O2 and a molecular weight of 455.35 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-13-(3-chloropropyl)-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.

Molecular Properties

Compound Name9-(4-chlorophenyl)-13-(3-chloropropyl)-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
PubChem CID71570212
Molecular FormulaC23H20Cl2N4O2
Molecular Weight455.35 g/mol
Exact Mass454.10
IUPAC Name9-(4-chlorophenyl)-13-(3-chloropropyl)-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
SMILESCCOc1ccc2c(c1)Oc1ncn3nc(CCCCl)nc3c1C2c1ccc(Cl)cc1
InChIInChI=1S/C23H20Cl2N4O2/c1-2-30-16-9-10-17-18(12-16)31-23-21(20(17)14-5-7-15(25)8-6-14)22-27-19(4-3-11-24)28-29(22)13-26-23/h5-10,12-13,20H,2-4,11H2,1H3
InChIKeyYMXVXYUCCZIJCA-UHFFFAOYSA-N
XLogP5.63
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.35
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-(4-chlorophenyl)-13-(3-chloropropyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-13-(3-chloropropyl)-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?
The IUPAC name of 9-(4-chlorophenyl)-13-(3-chloropropyl)-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 (CID 71570212) is 9-(4-chlorophenyl)-13-(3-chloropropyl)-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.
What is the SMILES notation for 9-(4-chlorophenyl)-13-(3-chloropropyl)-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?
The canonical SMILES for 9-(4-chlorophenyl)-13-(3-chloropropyl)-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 is CCOc1ccc2c(c1)Oc1ncn3nc(CCCCl)nc3c1C2c1ccc(Cl)cc1.
What is the InChIKey of 9-(4-chlorophenyl)-13-(3-chloropropyl)-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?
The InChIKey is YMXVXYUCCZIJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O2/c1-2-30-16-9-10-17-18(12-16)31-23-21(20(17)14-5-7-15(25)8-6-14)22-27-19(4-3-11-24)28-29(22)13-26-23/h5-10,12-13,20H,2-4,11H2,1H3.
What are the key properties of 9-(4-chlorophenyl)-13-(3-chloropropyl)-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?
9-(4-chlorophenyl)-13-(3-chloropropyl)-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 has a molecular weight of 455.35 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-13-(3-chloropropyl)-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 is sourced from PubChem (CID 71570212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).