[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate

C19H19Cl3N2O5 — CID 16517112

IUPAC[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)cc(Cl)c1OC(C)C
InChIInChI=1S/C19H19Cl3N2O5/c1-9(2)28-16-13(21)5-11(6-15(16)27-4)19(26)29-10(3)18(25)24-17-14(22)7-12(20)8-23-17/h5-10H,1-4H3,(H,23,24,25)
InChIKeyPEXBQHMSEVAGAX-UHFFFAOYSA-N
MW461.73 g/mol
LogP5.02
Rot. Bonds7

About [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate (PubChem CID 16517112) has the molecular formula C19H19Cl3N2O5 and a molecular weight of 461.73 g/mol. Its IUPAC name is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
PubChem CID16517112
Molecular FormulaC19H19Cl3N2O5
Molecular Weight461.73 g/mol
Exact Mass460.04
IUPAC Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)cc(Cl)c1OC(C)C
InChIInChI=1S/C19H19Cl3N2O5/c1-9(2)28-16-13(21)5-11(6-15(16)27-4)19(26)29-10(3)18(25)24-17-14(22)7-12(20)8-23-17/h5-10H,1-4H3,(H,23,24,25)
InChIKeyPEXBQHMSEVAGAX-UHFFFAOYSA-N
XLogP5.02
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.73
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(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-methoxybenzoate
CID 2510423
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711834
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711650
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 8938966
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2624812
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 18081808
[(2S)-1-amino-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711880
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814807
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate
CID 7966457
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681280
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 16524070

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?
The IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate (CID 16517112) is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate.
What is the SMILES notation for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?
The canonical SMILES for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate is COc1cc(C(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)cc(Cl)c1OC(C)C.
What is the InChIKey of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?
The InChIKey is PEXBQHMSEVAGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl3N2O5/c1-9(2)28-16-13(21)5-11(6-15(16)27-4)19(26)29-10(3)18(25)24-17-14(22)7-12(20)8-23-17/h5-10H,1-4H3,(H,23,24,25).
What are the key properties of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate has a molecular weight of 461.73 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate is sourced from PubChem (CID 16517112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).