[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

C17H13Cl3N2O3 — CID 8636808

IUPAC[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(Cl)c(Cl)c1)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C17H13Cl3N2O3/c1-10(17(24)22-14-3-2-8-21-16(14)20)25-15(23)7-5-11-4-6-12(18)13(19)9-11/h2-10H,1H3,(H,22,24)/b7-5+/t10-/m0/s1
InChIKeyIJAZFVGNZSAUDC-STUBTGCMSA-N
MW399.66 g/mol
LogP4.63
Rot. Bonds5

About [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 8636808) has the molecular formula C17H13Cl3N2O3 and a molecular weight of 399.66 g/mol. Its IUPAC name is [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID8636808
Molecular FormulaC17H13Cl3N2O3
Molecular Weight399.66 g/mol
Exact Mass398.00
IUPAC Name[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(Cl)c(Cl)c1)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C17H13Cl3N2O3/c1-10(17(24)22-14-3-2-8-21-16(14)20)25-15(23)7-5-11-4-6-12(18)13(19)9-11/h2-10H,1H3,(H,22,24)/b7-5+/t10-/m0/s1
InChIKeyIJAZFVGNZSAUDC-STUBTGCMSA-N
XLogP4.63
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.66
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 8740033
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001264
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8741222
[1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 6244851
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 46620006
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8955650
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8936697
N-(2-chloro-3-pyridinyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4676638
(E)-N-(2-chloro-3-pyridinyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 6183154
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880754
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 8636802
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7709593

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 8636808) is [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccc(Cl)c(Cl)c1)C(=O)Nc1cccnc1Cl.
What is the InChIKey of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is IJAZFVGNZSAUDC-STUBTGCMSA-N. The full InChI is InChI=1S/C17H13Cl3N2O3/c1-10(17(24)22-14-3-2-8-21-16(14)20)25-15(23)7-5-11-4-6-12(18)13(19)9-11/h2-10H,1H3,(H,22,24)/b7-5+/t10-/m0/s1.
What are the key properties of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 399.66 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 8636808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).