[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate

C16H17F2NO4 — CID 8902541

IUPAC[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H17F2NO4/c1-3-9-19(10-4-2)14(20)11-22-15(21)12-5-7-13(8-6-12)23-16(17)18/h3-8,16H,1-2,9-11H2
InChIKeyCOBURQANGRZECW-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.65
Rot. Bonds9

About [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate

[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate (PubChem CID 8902541) has the molecular formula C16H17F2NO4 and a molecular weight of 325.31 g/mol. Its IUPAC name is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
PubChem CID8902541
Molecular FormulaC16H17F2NO4
Molecular Weight325.31 g/mol
Exact Mass325.11
IUPAC Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H17F2NO4/c1-3-9-19(10-4-2)14(20)11-22-15(21)12-5-7-13(8-6-12)23-16(17)18/h3-8,16H,1-2,9-11H2
InChIKeyCOBURQANGRZECW-UHFFFAOYSA-N
XLogP2.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(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

[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 55338942
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate
CID 55505403
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] pyridazine-4-carboxylate
CID 75391757
[2-(methylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569623
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 55377471
4-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]benzoic acid
CID 43214193
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569478
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612560
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16514948
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 18101092
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 55306661
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580671

Frequently Asked Questions

What is the IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate (CID 8902541) is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate is C=CCN(CC=C)C(=O)COC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The InChIKey is COBURQANGRZECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO4/c1-3-9-19(10-4-2)14(20)11-22-15(21)12-5-7-13(8-6-12)23-16(17)18/h3-8,16H,1-2,9-11H2.
What are the key properties of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate?
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate has a molecular weight of 325.31 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 8902541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).