[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate

C19H19F2NO5 — CID 9200265

IUPAC[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)COC(=O)c2ccc(F)cc2F)c1
InChIInChI=1S/C19H19F2NO5/c1-11(15-9-13(25-2)5-7-17(15)26-3)22-18(23)10-27-19(24)14-6-4-12(20)8-16(14)21/h4-9,11H,10H2,1-3H3,(H,22,23)/t11-/m0/s1
InChIKeyIVKLRGGSZYXYMO-NSHDSACASA-N
MW379.36 g/mol
LogP3.02
Rot. Bonds7

About [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate

[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 9200265) has the molecular formula C19H19F2NO5 and a molecular weight of 379.36 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID9200265
Molecular FormulaC19H19F2NO5
Molecular Weight379.36 g/mol
Exact Mass379.12
IUPAC Name[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)COC(=O)c2ccc(F)cc2F)c1
InChIInChI=1S/C19H19F2NO5/c1-11(15-9-13(25-2)5-7-17(15)26-3)22-18(23)10-27-19(24)14-6-4-12(20)8-16(14)21/h4-9,11H,10H2,1-3H3,(H,22,23)/t11-/m0/s1
InChIKeyIVKLRGGSZYXYMO-NSHDSACASA-N
XLogP3.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate with MolForge

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Related Compounds

[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7561111
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203471
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8610685
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-methylbenzoate
CID 9202550
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 8806776
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582016
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582011
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229198
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807923
N-[1-(2,4-difluorophenyl)ethyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 78806064
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8679132
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 55398656

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate (CID 9200265) is [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate is COc1ccc(OC)c([C@H](C)NC(=O)COC(=O)c2ccc(F)cc2F)c1.
What is the InChIKey of [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is IVKLRGGSZYXYMO-NSHDSACASA-N. The full InChI is InChI=1S/C19H19F2NO5/c1-11(15-9-13(25-2)5-7-17(15)26-3)22-18(23)10-27-19(24)14-6-4-12(20)8-16(14)21/h4-9,11H,10H2,1-3H3,(H,22,23)/t11-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate?
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 379.36 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 9200265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).