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

C14H9Cl6NO4 — CID 44723718

IUPAC3,4,5,6,15,15-hexachloro-11-methoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
SMILESCON1C(=O)C2C3OC(C2C1=O)C1C3C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C14H9Cl6NO4/c1-24-21-10(22)2-3(11(21)23)7-5-4(6(2)25-7)12(17)8(15)9(16)13(5,18)14(12,19)20/h2-7H,1H3
InChIKeyVATHRBPHWZCJHD-UHFFFAOYSA-N
MW467.95 g/mol
LogP3.01
Rot. Bonds1

About 3,4,5,6,15,15-hexachloro-11-methoxy-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-methoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (PubChem CID 44723718) has the molecular formula C14H9Cl6NO4 and a molecular weight of 467.95 g/mol. Its IUPAC name is 3,4,5,6,15,15-hexachloro-11-methoxy-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-methoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
PubChem CID44723718
Molecular FormulaC14H9Cl6NO4
Molecular Weight467.95 g/mol
Exact Mass464.87
IUPAC Name3,4,5,6,15,15-hexachloro-11-methoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
SMILESCON1C(=O)C2C3OC(C2C1=O)C1C3C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C14H9Cl6NO4/c1-24-21-10(22)2-3(11(21)23)7-5-4(6(2)25-7)12(17)8(15)9(16)13(5,18)14(12,19)20/h2-7H,1H3
InChIKeyVATHRBPHWZCJHD-UHFFFAOYSA-N
XLogP3.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,2S,3R,6R,7R,8S,9R,13S)-11-butoxy-3,4,5,6,15,15-hexachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 6594409
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
(1R,2S,3R,6R,7S,8S,9R,13S)-3,4,5,6,15,15-hexachloro-11-octoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 99947921
(1S,2R,3R,6R,7S,8R,9S,13R)-3,4,5,6,15,15-hexachloro-11-[(E)-3-chlorobut-2-enoxy]-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 125029450
(1R,2S,3S,6S,7S,8R,9S,13S)-3,4,5,6,15,15-hexachloro-11-phenylmethoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 119079089
(9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-one
CID 71749675
(1R,2S,3S,6S,7S,8S,9R,13S)-11-[(2S)-butan-2-yl]oxy-3,4,5,6-tetrachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 124919552
(1R,2S,3S,6S,7S,8S,9R,13S)-3,4,5,6-tetrachloro-11-propoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 99947972
(1S,2S,3S,6S,7S,8S,9R,13R)-11-butoxy-3,4,5,6-tetrachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 99947990
(1R,2S,3S,6S,7R,8S,9R,13S)-3,4,5,6-tetrachloro-11-(3-methylbutoxy)-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 124924527
(1R,2R,3S,6S,7R,8S,9R,13S)-3,4,5,6-tetrachloro-11-prop-2-enoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 124722005
(1R,2S,3S,8S,9R,13S)-3,4,5,6-tetrachloro-11-prop-2-enoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 146027901

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,15,15-hexachloro-11-methoxy-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-methoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (CID 44723718) is 3,4,5,6,15,15-hexachloro-11-methoxy-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-methoxy-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-methoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is CON1C(=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-methoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The InChIKey is VATHRBPHWZCJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl6NO4/c1-24-21-10(22)2-3(11(21)23)7-5-4(6(2)25-7)12(17)8(15)9(16)13(5,18)14(12,19)20/h2-7H,1H3.
What are the key properties of 3,4,5,6,15,15-hexachloro-11-methoxy-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-methoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione has a molecular weight of 467.95 g/mol, XLogP of 3.01, 1 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-methoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is sourced from PubChem (CID 44723718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).