2-[4-[2-[5-tert-butyl-2-chloro-3-(ethoxymethylidene)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile

C25H28ClN3O2 — CID 123759941

IUPAC2-[4-[2-[5-tert-butyl-2-chloro-3-(ethoxymethylidene)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCCOC=C1CC(C(C)(C)C)CC(C=CC2=C(C#N)C(=C(C#N)C#N)OC2(C)C)=C1Cl
InChIInChI=1S/C25H28ClN3O2/c1-7-30-15-17-11-19(24(2,3)4)10-16(22(17)26)8-9-21-20(14-29)23(18(12-27)13-28)31-25(21,5)6/h8-9,15,19H,7,10-11H2,1-6H3
InChIKeyLMUGNRBXNFDKJG-UHFFFAOYSA-N
MW437.97 g/mol
LogP6.34
Rot. Bonds4

About 2-[4-[2-[5-tert-butyl-2-chloro-3-(ethoxymethylidene)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[4-[2-[5-tert-butyl-2-chloro-3-(ethoxymethylidene)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 123759941) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is 2-[4-[2-[5-tert-butyl-2-chloro-3-(ethoxymethylidene)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[2-[5-tert-butyl-2-chloro-3-(ethoxymethylidene)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
PubChem CID123759941
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Name2-[4-[2-[5-tert-butyl-2-chloro-3-(ethoxymethylidene)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCCOC=C1CC(C(C)(C)C)CC(C=CC2=C(C#N)C(=C(C#N)C#N)OC2(C)C)=C1Cl
InChIInChI=1S/C25H28ClN3O2/c1-7-30-15-17-11-19(24(2,3)4)10-16(22(17)26)8-9-21-20(14-29)23(18(12-27)13-28)31-25(21,5)6/h8-9,15,19H,7,10-11H2,1-6H3
InChIKeyLMUGNRBXNFDKJG-UHFFFAOYSA-N
XLogP6.34
TPSA89.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.97
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-tert-butyl-2-chloro-3-(ethoxymethylidene)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[2-[5-tert-butyl-2-chloro-3-(ethoxymethylidene)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 123759941) is 2-[4-[2-[5-tert-butyl-2-chloro-3-(ethoxymethylidene)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[2-[5-tert-butyl-2-chloro-3-(ethoxymethylidene)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[2-[5-tert-butyl-2-chloro-3-(ethoxymethylidene)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile is CCOC=C1CC(C(C)(C)C)CC(C=CC2=C(C#N)C(=C(C#N)C#N)OC2(C)C)=C1Cl.
What is the InChIKey of 2-[4-[2-[5-tert-butyl-2-chloro-3-(ethoxymethylidene)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The InChIKey is LMUGNRBXNFDKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c1-7-30-15-17-11-19(24(2,3)4)10-16(22(17)26)8-9-21-20(14-29)23(18(12-27)13-28)31-25(21,5)6/h8-9,15,19H,7,10-11H2,1-6H3.
What are the key properties of 2-[4-[2-[5-tert-butyl-2-chloro-3-(ethoxymethylidene)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
2-[4-[2-[5-tert-butyl-2-chloro-3-(ethoxymethylidene)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 437.97 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-tert-butyl-2-chloro-3-(ethoxymethylidene)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 123759941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).