(3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate

C14H12F2N2O4 — CID 7247404

IUPAC(3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C14H12F2N2O4/c1-8(18)11(6-17)12(19)7-21-13(20)9-3-2-4-10(5-9)22-14(15)16/h2-5,11,14,18H,7H2,1H3/b18-8+
InChIKeyOGPJBLSDPOSAKC-QGMBQPNBSA-N
MW310.26 g/mol
LogP2.19
Rot. Bonds7

About (3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate

(3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate (PubChem CID 7247404) has the molecular formula C14H12F2N2O4 and a molecular weight of 310.26 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate
PubChem CID7247404
Molecular FormulaC14H12F2N2O4
Molecular Weight310.26 g/mol
Exact Mass310.08
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C14H12F2N2O4/c1-8(18)11(6-17)12(19)7-21-13(20)9-3-2-4-10(5-9)22-14(15)16/h2-5,11,14,18H,7H2,1H3/b18-8+
InChIKeyOGPJBLSDPOSAKC-QGMBQPNBSA-N
XLogP2.19
TPSA100.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-cyano-4-imino-2-oxopentyl) 3-pyrrol-1-ylbenzoate
CID 7542521
(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate
CID 7648226
(3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate
CID 8000893
(3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate
CID 7530683
(3-cyano-4-imino-2-oxopentyl) 3-(benzylsulfamoyl)benzoate
CID 7647881
(3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate
CID 7247535
[(3R)-3-cyano-4-imino-2-oxopentyl] 3-(3-methylphenoxy)propanoate
CID 7840205
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512945
[(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate
CID 7247440
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate
CID 7522161
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate
CID 7937021
[2-(tert-butylamino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2693137

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate (CID 7247404) is (3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cccc(OC(F)F)c1.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate?
The InChIKey is OGPJBLSDPOSAKC-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H12F2N2O4/c1-8(18)11(6-17)12(19)7-21-13(20)9-3-2-4-10(5-9)22-14(15)16/h2-5,11,14,18H,7H2,1H3/b18-8+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate?
(3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate has a molecular weight of 310.26 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate is sourced from PubChem (CID 7247404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).