[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate

C18H18FNO5 — CID 2516189

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C18H18FNO5/c1-23-15-7-13(8-16(9-15)24-2)18(22)25-11-17(21)20-10-12-3-5-14(19)6-4-12/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyQZOUPOIKMVLECJ-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.32
Rot. Bonds7

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate (PubChem CID 2516189) has the molecular formula C18H18FNO5 and a molecular weight of 347.34 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
PubChem CID2516189
Molecular FormulaC18H18FNO5
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C18H18FNO5/c1-23-15-7-13(8-16(9-15)24-2)18(22)25-11-17(21)20-10-12-3-5-14(19)6-4-12/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyQZOUPOIKMVLECJ-UHFFFAOYSA-N
XLogP2.32
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate
CID 50929520
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-2-methylbenzoate
CID 46924977
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16525993
[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 50929518
[2-[(4-ethylphenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860529
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512730
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate
CID 2629130
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066972
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 5038321
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678473
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563668
[2-oxo-2-(propylamino)ethyl] 3,5-dimethoxybenzoate
CID 2516393

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate (CID 2516189) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OCC(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate?
The InChIKey is QZOUPOIKMVLECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5/c1-23-15-7-13(8-16(9-15)24-2)18(22)25-11-17(21)20-10-12-3-5-14(19)6-4-12/h3-9H,10-11H2,1-2H3,(H,20,21).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate has a molecular weight of 347.34 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 2516189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).