methyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate

C22H18Cl2N2O4 — CID 69419054

IUPACmethyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)cnc2Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C22H18Cl2N2O4/c1-13(14-6-8-15(9-7-14)22(28)29-2)26-20(27)19-11-17(24)12-25-21(19)30-18-5-3-4-16(23)10-18/h3-13H,1-2H3,(H,26,27)/t13-/m0/s1
InChIKeyHGGGVAKSJATHKC-ZDUSSCGKSA-N
MW445.30 g/mol
LogP5.46
Rot. Bonds6

About methyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate (PubChem CID 69419054) has the molecular formula C22H18Cl2N2O4 and a molecular weight of 445.30 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate
PubChem CID69419054
Molecular FormulaC22H18Cl2N2O4
Molecular Weight445.30 g/mol
Exact Mass444.06
IUPAC Namemethyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)cnc2Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C22H18Cl2N2O4/c1-13(14-6-8-15(9-7-14)22(28)29-2)26-20(27)19-11-17(24)12-25-21(19)30-18-5-3-4-16(23)10-18/h3-13H,1-2H3,(H,26,27)/t13-/m0/s1
InChIKeyHGGGVAKSJATHKC-ZDUSSCGKSA-N
XLogP5.46
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.30
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[(1S)-1-[(5-chloro-2-phenoxypyridine-3-carbonyl)amino]ethyl]benzoate
CID 69417840
methyl 4-[(1S)-1-[(5-chloro-2-quinolin-7-yloxypyridine-3-carbonyl)amino]ethyl]benzoate
CID 69418387
4-[(1S)-1-[[5-chloro-2-(3,4-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 11697738
tert-butyl 4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 158402131
tert-butyl 4-[(1S)-1-[[5-chloro-2-[3-(1,3-thiazol-2-yl)phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoate
CID 69051089
4-[(1S)-1-[[5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 11539652
methyl 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl-methylamino]pyridine-3-carbonyl]amino]ethyl]benzoate
CID 68877655
5-chloro-2-(3-cyanophenoxy)-N-[(1S)-1-phenylethyl]pyridine-3-carboxamide
CID 141125127
5-chloro-N-[(1S)-1-[4-[(3-chlorophenyl)sulfonylcarbamoyl]phenyl]ethyl]-2-(3-fluorophenoxy)pyridine-3-carboxamide;4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 159540861
tert-butyl 4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate
CID 69418851
5-chloro-2-(4-fluorophenoxy)-N-[(1S)-1-[4-[(3-methoxyphenyl)sulfonylcarbamoyl]phenyl]ethyl]pyridine-3-carboxamide
CID 58905321
4-[(1S)-1-[[5-chloro-2-(2-chloro-4-methylphenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 58905327

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate (CID 69419054) is methyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)cnc2Oc2cccc(Cl)c2)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is HGGGVAKSJATHKC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4/c1-13(14-6-8-15(9-7-14)22(28)29-2)26-20(27)19-11-17(24)12-25-21(19)30-18-5-3-4-16(23)10-18/h3-13H,1-2H3,(H,26,27)/t13-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 445.30 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 69419054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).