methyl 4-(4,4,5-tricyano-8-ethyl-6-imino-1-phenyl-2,7-dioxabicyclo[3.2.1]octan-3-yl)benzoate

C25H20N4O4 — CID 4629144

IUPACmethyl 4-(4,4,5-tricyano-8-ethyl-6-imino-1-phenyl-2,7-dioxabicyclo[3.2.1]octan-3-yl)benzoate
SMILES[H]/N=C1\OC2(c3ccccc3)OC(c3ccc(C(=O)OC)cc3)C(C#N)(C#N)C1(C#N)C2CC
InChIInChI=1S/C25H20N4O4/c1-3-19-24(15-28)22(29)33-25(19,18-7-5-4-6-8-18)32-20(23(24,13-26)14-27)16-9-11-17(12-10-16)21(30)31-2/h4-12,19-20,29H,3H2,1-2H3/b29-22-
InChIKeyWHDBCGOGOROXML-IADYIPOJSA-N
MW440.46 g/mol
LogP3.97
Rot. Bonds4

About methyl 4-(4,4,5-tricyano-8-ethyl-6-imino-1-phenyl-2,7-dioxabicyclo[3.2.1]octan-3-yl)benzoate

methyl 4-(4,4,5-tricyano-8-ethyl-6-imino-1-phenyl-2,7-dioxabicyclo[3.2.1]octan-3-yl)benzoate (PubChem CID 4629144) has the molecular formula C25H20N4O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is methyl 4-(4,4,5-tricyano-8-ethyl-6-imino-1-phenyl-2,7-dioxabicyclo[3.2.1]octan-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4,4,5-tricyano-8-ethyl-6-imino-1-phenyl-2,7-dioxabicyclo[3.2.1]octan-3-yl)benzoate
PubChem CID4629144
Molecular FormulaC25H20N4O4
Molecular Weight440.46 g/mol
Exact Mass440.15
IUPAC Namemethyl 4-(4,4,5-tricyano-8-ethyl-6-imino-1-phenyl-2,7-dioxabicyclo[3.2.1]octan-3-yl)benzoate
SMILES[H]/N=C1\OC2(c3ccccc3)OC(c3ccc(C(=O)OC)cc3)C(C#N)(C#N)C1(C#N)C2CC
InChIInChI=1S/C25H20N4O4/c1-3-19-24(15-28)22(29)33-25(19,18-7-5-4-6-8-18)32-20(23(24,13-26)14-27)16-9-11-17(12-10-16)21(30)31-2/h4-12,19-20,29H,3H2,1-2H3/b29-22-
InChIKeyWHDBCGOGOROXML-IADYIPOJSA-N
XLogP3.97
TPSA139.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.97
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'}

Analyze methyl 4-(4,4,5-tricyano-8-ethyl-6-imino-1-phenyl-2,7-dioxabicyclo[3.2.1]octan-3-yl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

8-ethyl-6-imino-1-phenyl-3-pyridin-4-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4628999
8-ethyl-6-imino-3-(3-methylthiophen-2-yl)-1-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4629621
8-ethyl-6-imino-3-(4-methylphenyl)-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4632151
(1S,3S,5R,8R)-6-imino-1-methyl-3,8-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 7106917
8-benzyl-3-(4-tert-butylphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4630277
1-(3-chlorophenyl)-6-imino-8-methyl-3-[4-(trifluoromethoxy)phenyl]-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3523600
(1S,3R,5S,8S)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 50935516
(1R,4S,5S,7S)-3-imino-1-methyl-5-phenyl-7-propyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 124716414
8-benzyl-6-imino-1-methyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4630529
(1S,4R,5S,7R)-3-imino-1-methyl-5,7-diphenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98131433
6-imino-3-(4-methoxyphenyl)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3392277
(1R,3S,5S,8R)-3-(4-bromophenyl)-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 124836388

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,4,5-tricyano-8-ethyl-6-imino-1-phenyl-2,7-dioxabicyclo[3.2.1]octan-3-yl)benzoate?
The IUPAC name of methyl 4-(4,4,5-tricyano-8-ethyl-6-imino-1-phenyl-2,7-dioxabicyclo[3.2.1]octan-3-yl)benzoate (CID 4629144) is methyl 4-(4,4,5-tricyano-8-ethyl-6-imino-1-phenyl-2,7-dioxabicyclo[3.2.1]octan-3-yl)benzoate.
What is the SMILES notation for methyl 4-(4,4,5-tricyano-8-ethyl-6-imino-1-phenyl-2,7-dioxabicyclo[3.2.1]octan-3-yl)benzoate?
The canonical SMILES for methyl 4-(4,4,5-tricyano-8-ethyl-6-imino-1-phenyl-2,7-dioxabicyclo[3.2.1]octan-3-yl)benzoate is [H]/N=C1\OC2(c3ccccc3)OC(c3ccc(C(=O)OC)cc3)C(C#N)(C#N)C1(C#N)C2CC.
What is the InChIKey of methyl 4-(4,4,5-tricyano-8-ethyl-6-imino-1-phenyl-2,7-dioxabicyclo[3.2.1]octan-3-yl)benzoate?
The InChIKey is WHDBCGOGOROXML-IADYIPOJSA-N. The full InChI is InChI=1S/C25H20N4O4/c1-3-19-24(15-28)22(29)33-25(19,18-7-5-4-6-8-18)32-20(23(24,13-26)14-27)16-9-11-17(12-10-16)21(30)31-2/h4-12,19-20,29H,3H2,1-2H3/b29-22-.
What are the key properties of methyl 4-(4,4,5-tricyano-8-ethyl-6-imino-1-phenyl-2,7-dioxabicyclo[3.2.1]octan-3-yl)benzoate?
methyl 4-(4,4,5-tricyano-8-ethyl-6-imino-1-phenyl-2,7-dioxabicyclo[3.2.1]octan-3-yl)benzoate has a molecular weight of 440.46 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,4,5-tricyano-8-ethyl-6-imino-1-phenyl-2,7-dioxabicyclo[3.2.1]octan-3-yl)benzoate is sourced from PubChem (CID 4629144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).