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

C24H19ClN4O4 — CID 3498574

IUPAC1-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(Cl)cc3)OC(c3cccc(OC)c3OC)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C24H19ClN4O4/c1-14-23(13-28)21(29)33-24(14,15-7-9-16(25)10-8-15)32-20(22(23,11-26)12-27)17-5-4-6-18(30-2)19(17)31-3/h4-10,14,20,29H,1-3H3/b29-21-
InChIKeyZKDRYOSVBLMTCU-ANYBSYGZSA-N
MW462.89 g/mol
LogP4.47
Rot. Bonds4

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

1-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3498574) has the molecular formula C24H19ClN4O4 and a molecular weight of 462.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3498574
Molecular FormulaC24H19ClN4O4
Molecular Weight462.89 g/mol
Exact Mass462.11
IUPAC Name1-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(Cl)cc3)OC(c3cccc(OC)c3OC)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C24H19ClN4O4/c1-14-23(13-28)21(29)33-24(14,15-7-9-16(25)10-8-15)32-20(22(23,11-26)12-27)17-5-4-6-18(30-2)19(17)31-3/h4-10,14,20,29H,1-3H3/b29-21-
InChIKeyZKDRYOSVBLMTCU-ANYBSYGZSA-N
XLogP4.47
TPSA132.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 54.47
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-(4-chlorophenyl)-6-imino-3-(2-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3485332
6-imino-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3363749
(1S,3S,5S,8S)-3-(2,3-dimethoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 100818333
1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3498313
3-(2,4-dimethoxyphenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3471547
3-(2,3-dichlorophenyl)-6-imino-8-methyl-1-(4-methylphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3363748
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
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
1-(4-bromophenyl)-3-(2-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4626980
6-imino-1-(4-methoxyphenyl)-8-methyl-3-(2,3,4,5,6-pentafluorophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3471551
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
3-(3,4-difluorophenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3466535

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 1-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3498574) is 1-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3ccc(Cl)cc3)OC(c3cccc(OC)c3OC)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is ZKDRYOSVBLMTCU-ANYBSYGZSA-N. The full InChI is InChI=1S/C24H19ClN4O4/c1-14-23(13-28)21(29)33-24(14,15-7-9-16(25)10-8-15)32-20(22(23,11-26)12-27)17-5-4-6-18(30-2)19(17)31-3/h4-10,14,20,29H,1-3H3/b29-21-.
What are the key properties of 1-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
1-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 462.89 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3498574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).