N-(3,4,5,6,15,15-hexachloro-10,12-dioxo-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)-2-phenylacetamide

C21H14Cl6N2O4 — CID 4182893

IUPACN-(3,4,5,6,15,15-hexachloro-10,12-dioxo-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NN1C(=O)C2C3OC(C2C1=O)C1C3C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C21H14Cl6N2O4/c22-15-16(23)20(25)12-11(19(15,24)21(20,26)27)13-9-10(14(12)33-13)18(32)29(17(9)31)28-8(30)6-7-4-2-1-3-5-7/h1-5,9-14H,6H2,(H,28,30)
InChIKeyUMULKYSESROUSY-UHFFFAOYSA-N
MW571.07 g/mol
LogP3.72
Rot. Bonds3

About N-(3,4,5,6,15,15-hexachloro-10,12-dioxo-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)-2-phenylacetamide

N-(3,4,5,6,15,15-hexachloro-10,12-dioxo-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)-2-phenylacetamide (PubChem CID 4182893) has the molecular formula C21H14Cl6N2O4 and a molecular weight of 571.07 g/mol. Its IUPAC name is N-(3,4,5,6,15,15-hexachloro-10,12-dioxo-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)-2-phenylacetamide.

Molecular Properties

Compound NameN-(3,4,5,6,15,15-hexachloro-10,12-dioxo-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)-2-phenylacetamide
PubChem CID4182893
Molecular FormulaC21H14Cl6N2O4
Molecular Weight571.07 g/mol
Exact Mass567.91
IUPAC NameN-(3,4,5,6,15,15-hexachloro-10,12-dioxo-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NN1C(=O)C2C3OC(C2C1=O)C1C3C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C21H14Cl6N2O4/c22-15-16(23)20(25)12-11(19(15,24)21(20,26)27)13-9-10(14(12)33-13)18(32)29(17(9)31)28-8(30)6-7-4-2-1-3-5-7/h1-5,9-14H,6H2,(H,28,30)
InChIKeyUMULKYSESROUSY-UHFFFAOYSA-N
XLogP3.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.07
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4,5,6,15,15-hexachloro-10,12-dioxo-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)-2-phenylacetamide?
The IUPAC name of N-(3,4,5,6,15,15-hexachloro-10,12-dioxo-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)-2-phenylacetamide (CID 4182893) is N-(3,4,5,6,15,15-hexachloro-10,12-dioxo-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)-2-phenylacetamide.
What is the SMILES notation for N-(3,4,5,6,15,15-hexachloro-10,12-dioxo-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)-2-phenylacetamide?
The canonical SMILES for N-(3,4,5,6,15,15-hexachloro-10,12-dioxo-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)-2-phenylacetamide is O=C(Cc1ccccc1)NN1C(=O)C2C3OC(C2C1=O)C1C3C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl.
What is the InChIKey of N-(3,4,5,6,15,15-hexachloro-10,12-dioxo-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)-2-phenylacetamide?
The InChIKey is UMULKYSESROUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl6N2O4/c22-15-16(23)20(25)12-11(19(15,24)21(20,26)27)13-9-10(14(12)33-13)18(32)29(17(9)31)28-8(30)6-7-4-2-1-3-5-7/h1-5,9-14H,6H2,(H,28,30).
What are the key properties of N-(3,4,5,6,15,15-hexachloro-10,12-dioxo-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)-2-phenylacetamide?
N-(3,4,5,6,15,15-hexachloro-10,12-dioxo-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)-2-phenylacetamide has a molecular weight of 571.07 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,5,6,15,15-hexachloro-10,12-dioxo-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)-2-phenylacetamide is sourced from PubChem (CID 4182893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).