[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate

C16H12Cl2N2O4 — CID 7966457

IUPAC[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate
SMILESC[C@H](OC(=O)c1ccc(C=O)cc1)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl2N2O4/c1-9(15(22)20-14-13(18)6-12(17)7-19-14)24-16(23)11-4-2-10(8-21)3-5-11/h2-9H,1H3,(H,19,20,22)/t9-/m0/s1
InChIKeyLAIHLKRHNRIZOE-VIFPVBQESA-N
MW367.19 g/mol
LogP3.38
Rot. Bonds5

About [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate (PubChem CID 7966457) has the molecular formula C16H12Cl2N2O4 and a molecular weight of 367.19 g/mol. Its IUPAC name is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate
PubChem CID7966457
Molecular FormulaC16H12Cl2N2O4
Molecular Weight367.19 g/mol
Exact Mass366.02
IUPAC Name[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate
SMILESC[C@H](OC(=O)c1ccc(C=O)cc1)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl2N2O4/c1-9(15(22)20-14-13(18)6-12(17)7-19-14)24-16(23)11-4-2-10(8-21)3-5-11/h2-9H,1H3,(H,19,20,22)/t9-/m0/s1
InChIKeyLAIHLKRHNRIZOE-VIFPVBQESA-N
XLogP3.38
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2624812
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814807
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510423
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502093
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 16524070
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 4540567
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4026490
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 16500610
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513518
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650704
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 2424310
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 4652502

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate?
The IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate (CID 7966457) is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate.
What is the SMILES notation for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate?
The canonical SMILES for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate is C[C@H](OC(=O)c1ccc(C=O)cc1)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate?
The InChIKey is LAIHLKRHNRIZOE-VIFPVBQESA-N. The full InChI is InChI=1S/C16H12Cl2N2O4/c1-9(15(22)20-14-13(18)6-12(17)7-19-14)24-16(23)11-4-2-10(8-21)3-5-11/h2-9H,1H3,(H,19,20,22)/t9-/m0/s1.
What are the key properties of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate?
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate has a molecular weight of 367.19 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate is sourced from PubChem (CID 7966457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).