methyl 2-chloro-5-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate

C18H14ClNO5 — CID 1105971

IUPACmethyl 2-chloro-5-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c(C(=O)OC)c2)o1
InChIInChI=1S/C18H14ClNO5/c1-3-24-17(21)12(10-20)8-13-5-7-16(25-13)11-4-6-15(19)14(9-11)18(22)23-2/h4-9H,3H2,1-2H3/b12-8+
InChIKeyJIYHSPDOSJBSPR-XYOKQWHBSA-N
MW359.77 g/mol
LogP3.86
Rot. Bonds5

About methyl 2-chloro-5-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate

methyl 2-chloro-5-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 1105971) has the molecular formula C18H14ClNO5 and a molecular weight of 359.77 g/mol. Its IUPAC name is methyl 2-chloro-5-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
PubChem CID1105971
Molecular FormulaC18H14ClNO5
Molecular Weight359.77 g/mol
Exact Mass359.06
IUPAC Namemethyl 2-chloro-5-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c(C(=O)OC)c2)o1
InChIInChI=1S/C18H14ClNO5/c1-3-24-17(21)12(10-20)8-13-5-7-16(25-13)11-4-6-15(19)14(9-11)18(22)23-2/h4-9H,3H2,1-2H3/b12-8+
InChIKeyJIYHSPDOSJBSPR-XYOKQWHBSA-N
XLogP3.86
TPSA89.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-chloro-5-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 1105971) is methyl 2-chloro-5-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate is CCOC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)c(C(=O)OC)c2)o1.
What is the InChIKey of methyl 2-chloro-5-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is JIYHSPDOSJBSPR-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H14ClNO5/c1-3-24-17(21)12(10-20)8-13-5-7-16(25-13)11-4-6-15(19)14(9-11)18(22)23-2/h4-9H,3H2,1-2H3/b12-8+.
What are the key properties of methyl 2-chloro-5-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate?
methyl 2-chloro-5-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 359.77 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 1105971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).