(2S)-2-(2,4-dichlorophenoxy)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]propanamide

C18H17Cl2N3O5 — CID 135887546

IUPAC(2S)-2-(2,4-dichlorophenoxy)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCC(=O)N/N=C\c1ccc(O)cc1O
InChIInChI=1S/C18H17Cl2N3O5/c1-10(28-16-5-3-12(19)6-14(16)20)18(27)21-9-17(26)23-22-8-11-2-4-13(24)7-15(11)25/h2-8,10,24-25H,9H2,1H3,(H,21,27)(H,23,26)/b22-8-/t10-/m0/s1
InChIKeyLYRQKKFGVDRYGG-NDOMIVQYSA-N
MW426.26 g/mol
LogP2.44
Rot. Bonds7

About (2S)-2-(2,4-dichlorophenoxy)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]propanamide

(2S)-2-(2,4-dichlorophenoxy)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]propanamide (PubChem CID 135887546) has the molecular formula C18H17Cl2N3O5 and a molecular weight of 426.26 g/mol. Its IUPAC name is (2S)-2-(2,4-dichlorophenoxy)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,4-dichlorophenoxy)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]propanamide
PubChem CID135887546
Molecular FormulaC18H17Cl2N3O5
Molecular Weight426.26 g/mol
Exact Mass425.05
IUPAC Name(2S)-2-(2,4-dichlorophenoxy)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCC(=O)N/N=C\c1ccc(O)cc1O
InChIInChI=1S/C18H17Cl2N3O5/c1-10(28-16-5-3-12(19)6-14(16)20)18(27)21-9-17(26)23-22-8-11-2-4-13(24)7-15(11)25/h2-8,10,24-25H,9H2,1H3,(H,21,27)(H,23,26)/b22-8-/t10-/m0/s1
InChIKeyLYRQKKFGVDRYGG-NDOMIVQYSA-N
XLogP2.44
TPSA120.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dichlorophenoxy)-N-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]butanamide
CID 135810672
(2R)-2-(4-chlorophenoxy)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]propanamide
CID 136766938
(2S)-2-(4-chlorophenoxy)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]propanamide
CID 136766937
(2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide
CID 137081024
2-(4-chloro-2-methylanilino)-N-[(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 3564637
(2R)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]propanamide
CID 7036505
(2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide
CID 137051462
2-(2,4-dichlorophenoxy)-N-[(2,3-difluorophenyl)methylideneamino]propanamide
CID 4924893
(2R)-2-(2,4-dichlorophenoxy)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]propanamide
CID 5433457
2-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)methylideneamino]propanamide
CID 3311079
N-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135644980
N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 136732643

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dichlorophenoxy)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]propanamide?
The IUPAC name of (2S)-2-(2,4-dichlorophenoxy)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]propanamide (CID 135887546) is (2S)-2-(2,4-dichlorophenoxy)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]propanamide.
What is the SMILES notation for (2S)-2-(2,4-dichlorophenoxy)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]propanamide?
The canonical SMILES for (2S)-2-(2,4-dichlorophenoxy)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]propanamide is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCC(=O)N/N=C\c1ccc(O)cc1O.
What is the InChIKey of (2S)-2-(2,4-dichlorophenoxy)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]propanamide?
The InChIKey is LYRQKKFGVDRYGG-NDOMIVQYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O5/c1-10(28-16-5-3-12(19)6-14(16)20)18(27)21-9-17(26)23-22-8-11-2-4-13(24)7-15(11)25/h2-8,10,24-25H,9H2,1H3,(H,21,27)(H,23,26)/b22-8-/t10-/m0/s1.
What are the key properties of (2S)-2-(2,4-dichlorophenoxy)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]propanamide?
(2S)-2-(2,4-dichlorophenoxy)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]propanamide has a molecular weight of 426.26 g/mol, XLogP of 2.44, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dichlorophenoxy)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]propanamide is sourced from PubChem (CID 135887546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).