2-ethoxy-N-[(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide

C18H12Cl6N2O4 — CID 6566475

IUPAC2-ethoxy-N-[(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESCCOc1ccccc1C(=O)NN1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C18H12Cl6N2O4/c1-2-30-8-6-4-3-5-7(8)13(27)25-26-14(28)9-10(15(26)29)17(22)12(20)11(19)16(9,21)18(17,23)24/h3-6,9-10H,2H2,1H3,(H,25,27)/t9-,10+,16-,17-/m1/s1
InChIKeyYZXIHVUTMKKRBV-OBSGGCNASA-N
MW533.02 g/mol
LogP4.18
Rot. Bonds4

About 2-ethoxy-N-[(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide

2-ethoxy-N-[(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (PubChem CID 6566475) has the molecular formula C18H12Cl6N2O4 and a molecular weight of 533.02 g/mol. Its IUPAC name is 2-ethoxy-N-[(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
PubChem CID6566475
Molecular FormulaC18H12Cl6N2O4
Molecular Weight533.02 g/mol
Exact Mass529.89
IUPAC Name2-ethoxy-N-[(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
SMILESCCOc1ccccc1C(=O)NN1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C18H12Cl6N2O4/c1-2-30-8-6-4-3-5-7(8)13(27)25-26-14(28)9-10(15(26)29)17(22)12(20)11(19)16(9,21)18(17,23)24/h3-6,9-10H,2H2,1H3,(H,25,27)/t9-,10+,16-,17-/m1/s1
InChIKeyYZXIHVUTMKKRBV-OBSGGCNASA-N
XLogP4.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.02
LogP ≤ 54.18
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'}

Analyze 2-ethoxy-N-[(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide with MolForge

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Related Compounds

2-ethoxy-N-[(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 99723267
N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-ethoxybenzamide
CID 5066019
N-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-ethoxybenzamide
CID 4564609
ethane;2-ethoxy-N-methylbenzamide
CID 142472808
2-ethoxy-N-[4-[(2-ethoxybenzoyl)amino]phenyl]benzamide
CID 1011206
N-(3-chloro-2-methylphenyl)-2-ethoxybenzamide
CID 723566
N-(2-chloro-4,5-dimethoxyphenyl)-2-ethoxybenzamide
CID 30804314
2-ethoxy-N-(2-hydroxyethyl)benzamide
CID 4088522
2-ethoxy-N-(2-fluorophenyl)benzamide
CID 773674
N-(4-chlorobutyl)-2-ethoxybenzamide
CID 106845375
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-ethoxybenzamide
CID 19322972
2-ethoxy-N-[4-[4-[(2-ethoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4556792

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The IUPAC name of 2-ethoxy-N-[(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide (CID 6566475) is 2-ethoxy-N-[(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The canonical SMILES for 2-ethoxy-N-[(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is CCOc1ccccc1C(=O)NN1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl.
What is the InChIKey of 2-ethoxy-N-[(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
The InChIKey is YZXIHVUTMKKRBV-OBSGGCNASA-N. The full InChI is InChI=1S/C18H12Cl6N2O4/c1-2-30-8-6-4-3-5-7(8)13(27)25-26-14(28)9-10(15(26)29)17(22)12(20)11(19)16(9,21)18(17,23)24/h3-6,9-10H,2H2,1H3,(H,25,27)/t9-,10+,16-,17-/m1/s1.
What are the key properties of 2-ethoxy-N-[(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide?
2-ethoxy-N-[(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide has a molecular weight of 533.02 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide is sourced from PubChem (CID 6566475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).