3,4,5,6,15,15-hexachloro-11-pentoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione

C18H17Cl6NO4 — CID 3599457

IUPAC3,4,5,6,15,15-hexachloro-11-pentoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
SMILESCCCCCON1C(=O)C2C3OC(C2C1=O)C1C3C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C18H17Cl6NO4/c1-2-3-4-5-28-25-14(26)6-7(15(25)27)11-9-8(10(6)29-11)16(21)12(19)13(20)17(9,22)18(16,23)24/h6-11H,2-5H2,1H3
InChIKeyIQUSGTPFAJZVHP-UHFFFAOYSA-N
MW524.06 g/mol
LogP4.57
Rot. Bonds5

About 3,4,5,6,15,15-hexachloro-11-pentoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione

3,4,5,6,15,15-hexachloro-11-pentoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (PubChem CID 3599457) has the molecular formula C18H17Cl6NO4 and a molecular weight of 524.06 g/mol. Its IUPAC name is 3,4,5,6,15,15-hexachloro-11-pentoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione.

Molecular Properties

Compound Name3,4,5,6,15,15-hexachloro-11-pentoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
PubChem CID3599457
Molecular FormulaC18H17Cl6NO4
Molecular Weight524.06 g/mol
Exact Mass520.93
IUPAC Name3,4,5,6,15,15-hexachloro-11-pentoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
SMILESCCCCCON1C(=O)C2C3OC(C2C1=O)C1C3C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C18H17Cl6NO4/c1-2-3-4-5-28-25-14(26)6-7(15(25)27)11-9-8(10(6)29-11)16(21)12(19)13(20)17(9,22)18(16,23)24/h6-11H,2-5H2,1H3
InChIKeyIQUSGTPFAJZVHP-UHFFFAOYSA-N
XLogP4.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.06
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4,5,6,15,15-hexachloro-11-pentoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,15,15-hexachloro-11-pentoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The IUPAC name of 3,4,5,6,15,15-hexachloro-11-pentoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (CID 3599457) is 3,4,5,6,15,15-hexachloro-11-pentoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione.
What is the SMILES notation for 3,4,5,6,15,15-hexachloro-11-pentoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The canonical SMILES for 3,4,5,6,15,15-hexachloro-11-pentoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is CCCCCON1C(=O)C2C3OC(C2C1=O)C1C3C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl.
What is the InChIKey of 3,4,5,6,15,15-hexachloro-11-pentoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The InChIKey is IQUSGTPFAJZVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl6NO4/c1-2-3-4-5-28-25-14(26)6-7(15(25)27)11-9-8(10(6)29-11)16(21)12(19)13(20)17(9,22)18(16,23)24/h6-11H,2-5H2,1H3.
What are the key properties of 3,4,5,6,15,15-hexachloro-11-pentoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
3,4,5,6,15,15-hexachloro-11-pentoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione has a molecular weight of 524.06 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,15,15-hexachloro-11-pentoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is sourced from PubChem (CID 3599457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).