ethyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate

C20H13ClN4O3 — CID 1085481

IUPACethyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(-c2ccc(/C=C(\C#N)C(N)=C(C#N)C#N)o2)ccc1Cl
InChIInChI=1S/C20H13ClN4O3/c1-2-27-20(26)16-8-12(3-5-17(16)21)18-6-4-15(28-18)7-13(9-22)19(25)14(10-23)11-24/h3-8H,2,25H2,1H3/b13-7+
InChIKeyBDHFAUFVCALZDL-NTUHNPAUSA-N
MW392.80 g/mol
LogP3.94
Rot. Bonds5

About ethyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate

ethyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate (PubChem CID 1085481) has the molecular formula C20H13ClN4O3 and a molecular weight of 392.80 g/mol. Its IUPAC name is ethyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate
PubChem CID1085481
Molecular FormulaC20H13ClN4O3
Molecular Weight392.80 g/mol
Exact Mass392.07
IUPAC Nameethyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(-c2ccc(/C=C(\C#N)C(N)=C(C#N)C#N)o2)ccc1Cl
InChIInChI=1S/C20H13ClN4O3/c1-2-27-20(26)16-8-12(3-5-17(16)21)18-6-4-15(28-18)7-13(9-22)19(25)14(10-23)11-24/h3-8H,2,25H2,1H3/b13-7+
InChIKeyBDHFAUFVCALZDL-NTUHNPAUSA-N
XLogP3.94
TPSA136.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate?
The IUPAC name of ethyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate (CID 1085481) is ethyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate.
What is the SMILES notation for ethyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate?
The canonical SMILES for ethyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate is CCOC(=O)c1cc(-c2ccc(/C=C(\C#N)C(N)=C(C#N)C#N)o2)ccc1Cl.
What is the InChIKey of ethyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate?
The InChIKey is BDHFAUFVCALZDL-NTUHNPAUSA-N. The full InChI is InChI=1S/C20H13ClN4O3/c1-2-27-20(26)16-8-12(3-5-17(16)21)18-6-4-15(28-18)7-13(9-22)19(25)14(10-23)11-24/h3-8H,2,25H2,1H3/b13-7+.
What are the key properties of ethyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate?
ethyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate has a molecular weight of 392.80 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate is sourced from PubChem (CID 1085481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).