methyl 4-[(1S)-1-[[5-chloro-2-[(2,3-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoate

C24H20ClF2NO4 — CID 68863815

IUPACmethyl 4-[(1S)-1-[[5-chloro-2-[(2,3-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)ccc2COc2cccc(F)c2F)cc1
InChIInChI=1S/C24H20ClF2NO4/c1-14(15-6-8-16(9-7-15)24(30)31-2)28-23(29)19-12-18(25)11-10-17(19)13-32-21-5-3-4-20(26)22(21)27/h3-12,14H,13H2,1-2H3,(H,28,29)/t14-/m0/s1
InChIKeyYNXPOAQJKITTEE-AWEZNQCLSA-N
MW459.88 g/mol
LogP5.47
Rot. Bonds7

About methyl 4-[(1S)-1-[[5-chloro-2-[(2,3-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[5-chloro-2-[(2,3-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoate (PubChem CID 68863815) has the molecular formula C24H20ClF2NO4 and a molecular weight of 459.88 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[5-chloro-2-[(2,3-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[5-chloro-2-[(2,3-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoate
PubChem CID68863815
Molecular FormulaC24H20ClF2NO4
Molecular Weight459.88 g/mol
Exact Mass459.10
IUPAC Namemethyl 4-[(1S)-1-[[5-chloro-2-[(2,3-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)ccc2COc2cccc(F)c2F)cc1
InChIInChI=1S/C24H20ClF2NO4/c1-14(15-6-8-16(9-7-15)24(30)31-2)28-23(29)19-12-18(25)11-10-17(19)13-32-21-5-3-4-20(26)22(21)27/h3-12,14H,13H2,1-2H3,(H,28,29)/t14-/m0/s1
InChIKeyYNXPOAQJKITTEE-AWEZNQCLSA-N
XLogP5.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.88
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(1S)-1-[[5-chloro-2-[(2,3-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoate with MolForge

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Related Compounds

4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid
CID 69346846
methyl 4-[(1S)-1-[[5-chloro-2-(2,2-dimethylpropoxymethyl)benzoyl]amino]ethyl]benzoate
CID 68863389
5-chloro-2-[(2,4-difluorophenoxy)methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 141125072
4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)benzoyl]amino]ethyl]benzoic acid
CID 11510286
tert-butyl 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate
CID 69418851
methyl 4-[(1S)-1-[[5-chloro-2-[(5-fluoro-2-pyridinyl)oxy]benzoyl]amino]ethyl]benzoate
CID 69415880
methyl 4-[1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate
CID 71129733
5-chloro-2-(3-fluorophenoxy)benzoic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoate
CID 158637279
4-[(1S)-1-[[2-[(2-aminophenyl)methoxy]-5-chlorobenzoyl]amino]ethyl]benzoic acid
CID 70328500
methyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate
CID 69419054
methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate;methyl 5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carboxylate
CID 158254353
5-chloro-2-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 92538270

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[5-chloro-2-[(2,3-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[5-chloro-2-[(2,3-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoate (CID 68863815) is methyl 4-[(1S)-1-[[5-chloro-2-[(2,3-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[5-chloro-2-[(2,3-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[5-chloro-2-[(2,3-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)ccc2COc2cccc(F)c2F)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[5-chloro-2-[(2,3-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoate?
The InChIKey is YNXPOAQJKITTEE-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H20ClF2NO4/c1-14(15-6-8-16(9-7-15)24(30)31-2)28-23(29)19-12-18(25)11-10-17(19)13-32-21-5-3-4-20(26)22(21)27/h3-12,14H,13H2,1-2H3,(H,28,29)/t14-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[5-chloro-2-[(2,3-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[5-chloro-2-[(2,3-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoate has a molecular weight of 459.88 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[5-chloro-2-[(2,3-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoate is sourced from PubChem (CID 68863815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).