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

C28H26Cl2N4O3 — CID 4628096

IUPAC1-(2,4-dichlorophenyl)-3-(4-hexoxyphenyl)-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(OCCCCCC)cc3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C28H26Cl2N4O3/c1-3-4-5-6-13-35-21-10-7-19(8-11-21)24-26(15-31,16-32)27(17-33)18(2)28(36-24,37-25(27)34)22-12-9-20(29)14-23(22)30/h7-12,14,18,24,34H,3-6,13H2,1-2H3/b34-25-
InChIKeySZHKBPIQXIKDOI-NQUVTRGKSA-N
MW537.45 g/mol
LogP7.06
Rot. Bonds8

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

1-(2,4-dichlorophenyl)-3-(4-hexoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 4628096) has the molecular formula C28H26Cl2N4O3 and a molecular weight of 537.45 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-(4-hexoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-(4-hexoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID4628096
Molecular FormulaC28H26Cl2N4O3
Molecular Weight537.45 g/mol
Exact Mass536.14
IUPAC Name1-(2,4-dichlorophenyl)-3-(4-hexoxyphenyl)-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(OCCCCCC)cc3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C28H26Cl2N4O3/c1-3-4-5-6-13-35-21-10-7-19(8-11-21)24-26(15-31,16-32)27(17-33)18(2)28(36-24,37-25(27)34)22-12-9-20(29)14-23(22)30/h7-12,14,18,24,34H,3-6,13H2,1-2H3/b34-25-
InChIKeySZHKBPIQXIKDOI-NQUVTRGKSA-N
XLogP7.06
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.45
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-3-(4-heptoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3513467
1-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4627924
3-(4-hexoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3392385
12-imino-4-methyl-9-(4-octoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3413025
1-(3-chlorophenyl)-3-[4-(diethylamino)phenyl]-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3517124
1-(4-chlorophenyl)-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3490222
4-tert-butyl-9-(4-hexoxyphenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3423927
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-chlorophenyl)-6-imino-3-(2-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3485332
3-(3-bromophenyl)-1-(3-chlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3508870
3-(2,4-dimethoxyphenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3471547

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-(4-hexoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-(4-hexoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 4628096) is 1-(2,4-dichlorophenyl)-3-(4-hexoxyphenyl)-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-(4-hexoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-(4-hexoxyphenyl)-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(OCCCCCC)cc3)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-(4-hexoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is SZHKBPIQXIKDOI-NQUVTRGKSA-N. The full InChI is InChI=1S/C28H26Cl2N4O3/c1-3-4-5-6-13-35-21-10-7-19(8-11-21)24-26(15-31,16-32)27(17-33)18(2)28(36-24,37-25(27)34)22-12-9-20(29)14-23(22)30/h7-12,14,18,24,34H,3-6,13H2,1-2H3/b34-25-.
What are the key properties of 1-(2,4-dichlorophenyl)-3-(4-hexoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
1-(2,4-dichlorophenyl)-3-(4-hexoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 537.45 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-(4-hexoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 4628096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).