methyl 3-[5-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoate

C21H14ClNO3 — CID 2208091

IUPACmethyl 3-[5-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(/C=C(/C#N)c3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C21H14ClNO3/c1-25-21(24)16-4-2-3-15(11-16)20-10-9-19(26-20)12-17(13-23)14-5-7-18(22)8-6-14/h2-12H,1H3/b17-12-
InChIKeyRRUJFTPDGYCCTH-ATVHPVEESA-N
MW363.80 g/mol
LogP5.45
Rot. Bonds4

About methyl 3-[5-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoate

methyl 3-[5-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoate (PubChem CID 2208091) has the molecular formula C21H14ClNO3 and a molecular weight of 363.80 g/mol. Its IUPAC name is methyl 3-[5-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoate
PubChem CID2208091
Molecular FormulaC21H14ClNO3
Molecular Weight363.80 g/mol
Exact Mass363.07
IUPAC Namemethyl 3-[5-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(/C=C(/C#N)c3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C21H14ClNO3/c1-25-21(24)16-4-2-3-15(11-16)20-10-9-19(26-20)12-17(13-23)14-5-7-18(22)8-6-14/h2-12H,1H3/b17-12-
InChIKeyRRUJFTPDGYCCTH-ATVHPVEESA-N
XLogP5.45
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.80
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoate?
The IUPAC name of methyl 3-[5-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoate (CID 2208091) is methyl 3-[5-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoate is COC(=O)c1cccc(-c2ccc(/C=C(/C#N)c3ccc(Cl)cc3)o2)c1.
What is the InChIKey of methyl 3-[5-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoate?
The InChIKey is RRUJFTPDGYCCTH-ATVHPVEESA-N. The full InChI is InChI=1S/C21H14ClNO3/c1-25-21(24)16-4-2-3-15(11-16)20-10-9-19(26-20)12-17(13-23)14-5-7-18(22)8-6-14/h2-12H,1H3/b17-12-.
What are the key properties of methyl 3-[5-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoate?
methyl 3-[5-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoate has a molecular weight of 363.80 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoate is sourced from PubChem (CID 2208091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).