benzyl 2-[[3-methoxy-3-oxo-1-(2,4,5-trifluorophenyl)propyl]amino]benzoate

C24H20F3NO4 — CID 69115077

IUPACbenzyl 2-[[3-methoxy-3-oxo-1-(2,4,5-trifluorophenyl)propyl]amino]benzoate
SMILESCOC(=O)CC(Nc1ccccc1C(=O)OCc1ccccc1)c1cc(F)c(F)cc1F
InChIInChI=1S/C24H20F3NO4/c1-31-23(29)13-22(17-11-19(26)20(27)12-18(17)25)28-21-10-6-5-9-16(21)24(30)32-14-15-7-3-2-4-8-15/h2-12,22,28H,13-14H2,1H3
InChIKeyQAMNEGVKACSAOF-UHFFFAOYSA-N
MW443.42 g/mol
LogP5.18
Rot. Bonds8

About benzyl 2-[[3-methoxy-3-oxo-1-(2,4,5-trifluorophenyl)propyl]amino]benzoate

benzyl 2-[[3-methoxy-3-oxo-1-(2,4,5-trifluorophenyl)propyl]amino]benzoate (PubChem CID 69115077) has the molecular formula C24H20F3NO4 and a molecular weight of 443.42 g/mol. Its IUPAC name is benzyl 2-[[3-methoxy-3-oxo-1-(2,4,5-trifluorophenyl)propyl]amino]benzoate.

Molecular Properties

Compound Namebenzyl 2-[[3-methoxy-3-oxo-1-(2,4,5-trifluorophenyl)propyl]amino]benzoate
PubChem CID69115077
Molecular FormulaC24H20F3NO4
Molecular Weight443.42 g/mol
Exact Mass443.13
IUPAC Namebenzyl 2-[[3-methoxy-3-oxo-1-(2,4,5-trifluorophenyl)propyl]amino]benzoate
SMILESCOC(=O)CC(Nc1ccccc1C(=O)OCc1ccccc1)c1cc(F)c(F)cc1F
InChIInChI=1S/C24H20F3NO4/c1-31-23(29)13-22(17-11-19(26)20(27)12-18(17)25)28-21-10-6-5-9-16(21)24(30)32-14-15-7-3-2-4-8-15/h2-12,22,28H,13-14H2,1H3
InChIKeyQAMNEGVKACSAOF-UHFFFAOYSA-N
XLogP5.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(1-hydroxypropan-2-ylamino)benzoate
CID 70188681
benzyl 2,3-difluorobenzoate
CID 62867579
benzyl 2-[(2-amino-2-oxoethyl)amino]benzoate
CID 19104093
benzyl 2-fluoro-4-methoxybenzoate
CID 103602947
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
(3-methoxyphenyl)methyl 2-fluorobenzoate
CID 57332820
benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
CID 51354787
(3-fluorophenyl)methyl 2-anilinobenzoate
CID 4574449
benzyl 2-[(3-methylbenzoyl)amino]benzoate
CID 956272
methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 58143336
ethyl 2-(1-phenylpropylamino)benzoate
CID 43322187
benzyl 5-chloro-3-fluoro-2-methoxybenzoate
CID 170068005

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-methoxy-3-oxo-1-(2,4,5-trifluorophenyl)propyl]amino]benzoate?
The IUPAC name of benzyl 2-[[3-methoxy-3-oxo-1-(2,4,5-trifluorophenyl)propyl]amino]benzoate (CID 69115077) is benzyl 2-[[3-methoxy-3-oxo-1-(2,4,5-trifluorophenyl)propyl]amino]benzoate.
What is the SMILES notation for benzyl 2-[[3-methoxy-3-oxo-1-(2,4,5-trifluorophenyl)propyl]amino]benzoate?
The canonical SMILES for benzyl 2-[[3-methoxy-3-oxo-1-(2,4,5-trifluorophenyl)propyl]amino]benzoate is COC(=O)CC(Nc1ccccc1C(=O)OCc1ccccc1)c1cc(F)c(F)cc1F.
What is the InChIKey of benzyl 2-[[3-methoxy-3-oxo-1-(2,4,5-trifluorophenyl)propyl]amino]benzoate?
The InChIKey is QAMNEGVKACSAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO4/c1-31-23(29)13-22(17-11-19(26)20(27)12-18(17)25)28-21-10-6-5-9-16(21)24(30)32-14-15-7-3-2-4-8-15/h2-12,22,28H,13-14H2,1H3.
What are the key properties of benzyl 2-[[3-methoxy-3-oxo-1-(2,4,5-trifluorophenyl)propyl]amino]benzoate?
benzyl 2-[[3-methoxy-3-oxo-1-(2,4,5-trifluorophenyl)propyl]amino]benzoate has a molecular weight of 443.42 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[3-methoxy-3-oxo-1-(2,4,5-trifluorophenyl)propyl]amino]benzoate is sourced from PubChem (CID 69115077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).