1-(2,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

C24H18Cl2N4O4 — CID 4628562

IUPAC1-(2,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(Cl)cc3Cl)OC(c3ccc(OC)c(OC)c3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C24H18Cl2N4O4/c1-13-23(12-29)21(30)34-24(13,16-6-5-15(25)9-17(16)26)33-20(22(23,10-27)11-28)14-4-7-18(31-2)19(8-14)32-3/h4-9,13,20,30H,1-3H3/b30-21-
InChIKeyUGQMHXPLQLYAAG-OFWBYEQRSA-N
MW497.34 g/mol
LogP5.12
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

1-(2,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 4628562) has the molecular formula C24H18Cl2N4O4 and a molecular weight of 497.34 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID4628562
Molecular FormulaC24H18Cl2N4O4
Molecular Weight497.34 g/mol
Exact Mass496.07
IUPAC Name1-(2,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(Cl)cc3Cl)OC(c3ccc(OC)c(OC)c3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C24H18Cl2N4O4/c1-13-23(12-29)21(30)34-24(13,16-6-5-15(25)9-17(16)26)33-20(22(23,10-27)11-28)14-4-7-18(31-2)19(8-14)32-3/h4-9,13,20,30H,1-3H3/b30-21-
InChIKeyUGQMHXPLQLYAAG-OFWBYEQRSA-N
XLogP5.12
TPSA132.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.34
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4627924
1-(2,4-dichlorophenyl)-6-imino-8-methyl-3-(3-phenoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4628103
1-(2,4-dichlorophenyl)-3-(4-hexoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4628096
3-(3-bromo-4-methoxyphenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3463283
1-(4-chlorophenyl)-6-imino-3-(2-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3485332
3-(3,4-difluorophenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3466535
1-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3498574
1-(4-chlorophenyl)-6-imino-8-methyl-3-(2,3,4,5,6-pentafluorophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3501703
3-(2,4-dimethoxyphenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3471547
1-(3-chlorophenyl)-6-imino-8-methyl-3-[4-(trifluoromethoxy)phenyl]-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3523600
6-imino-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3363749
1-(4-chlorophenyl)-6-imino-8-methyl-3-(1-methylpyrrol-2-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3501705

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 4628562) is 1-(2,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3ccc(Cl)cc3Cl)OC(c3ccc(OC)c(OC)c3)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is UGQMHXPLQLYAAG-OFWBYEQRSA-N. The full InChI is InChI=1S/C24H18Cl2N4O4/c1-13-23(12-29)21(30)34-24(13,16-6-5-15(25)9-17(16)26)33-20(22(23,10-27)11-28)14-4-7-18(31-2)19(8-14)32-3/h4-9,13,20,30H,1-3H3/b30-21-.
What are the key properties of 1-(2,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
1-(2,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 497.34 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 4628562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).