[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C19H18FNO6 — CID 9066972

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)OCC(=O)NCc2ccc(F)cc2)cc2c1OCCO2
InChIInChI=1S/C19H18FNO6/c1-24-15-8-13(9-16-18(15)26-7-6-25-16)19(23)27-11-17(22)21-10-12-2-4-14(20)5-3-12/h2-5,8-9H,6-7,10-11H2,1H3,(H,21,22)
InChIKeyRPZRUWHDQANUHM-UHFFFAOYSA-N
MW375.35 g/mol
LogP2.08
Rot. Bonds6

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 9066972) has the molecular formula C19H18FNO6 and a molecular weight of 375.35 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID9066972
Molecular FormulaC19H18FNO6
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)OCC(=O)NCc2ccc(F)cc2)cc2c1OCCO2
InChIInChI=1S/C19H18FNO6/c1-24-15-8-13(9-16-18(15)26-7-6-25-16)19(23)27-11-17(22)21-10-12-2-4-14(20)5-3-12/h2-5,8-9H,6-7,10-11H2,1H3,(H,21,22)
InChIKeyRPZRUWHDQANUHM-UHFFFAOYSA-N
XLogP2.08
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate with MolForge

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Related Compounds

[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067200
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8782296
[2-oxo-2-(propylamino)ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067051
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067029
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516189
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062328
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8782310
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417533
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066999
N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777041
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067138
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067061

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 9066972) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COc1cc(C(=O)OCC(=O)NCc2ccc(F)cc2)cc2c1OCCO2.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is RPZRUWHDQANUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO6/c1-24-15-8-13(9-16-18(15)26-7-6-25-16)19(23)27-11-17(22)21-10-12-2-4-14(20)5-3-12/h2-5,8-9H,6-7,10-11H2,1H3,(H,21,22).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 375.35 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 9066972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).