(2-cyanophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate

C20H12ClNO4 — CID 1290493

IUPAC(2-cyanophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate
SMILESN#Cc1ccccc1COC(=O)c1cc(-c2ccc(C=O)o2)ccc1Cl
InChIInChI=1S/C20H12ClNO4/c21-18-7-5-13(19-8-6-16(11-23)26-19)9-17(18)20(24)25-12-15-4-2-1-3-14(15)10-22/h1-9,11H,12H2
InChIKeyHKZUDAQZGNJDQI-UHFFFAOYSA-N
MW365.77 g/mol
LogP4.64
Rot. Bonds5

About (2-cyanophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate

(2-cyanophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate (PubChem CID 1290493) has the molecular formula C20H12ClNO4 and a molecular weight of 365.77 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate
PubChem CID1290493
Molecular FormulaC20H12ClNO4
Molecular Weight365.77 g/mol
Exact Mass365.05
IUPAC Name(2-cyanophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate
SMILESN#Cc1ccccc1COC(=O)c1cc(-c2ccc(C=O)o2)ccc1Cl
InChIInChI=1S/C20H12ClNO4/c21-18-7-5-13(19-8-6-16(11-23)26-19)9-17(18)20(24)25-12-15-4-2-1-3-14(15)10-22/h1-9,11H,12H2
InChIKeyHKZUDAQZGNJDQI-UHFFFAOYSA-N
XLogP4.64
TPSA80.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.77
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate?
The IUPAC name of (2-cyanophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate (CID 1290493) is (2-cyanophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate.
What is the SMILES notation for (2-cyanophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate?
The canonical SMILES for (2-cyanophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate is N#Cc1ccccc1COC(=O)c1cc(-c2ccc(C=O)o2)ccc1Cl.
What is the InChIKey of (2-cyanophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate?
The InChIKey is HKZUDAQZGNJDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClNO4/c21-18-7-5-13(19-8-6-16(11-23)26-19)9-17(18)20(24)25-12-15-4-2-1-3-14(15)10-22/h1-9,11H,12H2.
What are the key properties of (2-cyanophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate?
(2-cyanophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate has a molecular weight of 365.77 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate is sourced from PubChem (CID 1290493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).