4-chloro-N-[1-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C20H21Cl2N3O4 — CID 3381035

IUPAC4-chloro-N-[1-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1cc(Cl)cc(C=NNC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)c1O
InChIInChI=1S/C20H21Cl2N3O4/c1-11(2)17(24-19(27)12-4-6-14(21)7-5-12)20(28)25-23-10-13-8-15(22)9-16(29-3)18(13)26/h4-11,17,26H,1-3H3,(H,24,27)(H,25,28)
InChIKeyBLOXUCFBQNKRFW-UHFFFAOYSA-N
MW438.31 g/mol
LogP3.61
Rot. Bonds7

About 4-chloro-N-[1-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

4-chloro-N-[1-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 3381035) has the molecular formula C20H21Cl2N3O4 and a molecular weight of 438.31 g/mol. Its IUPAC name is 4-chloro-N-[1-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID3381035
Molecular FormulaC20H21Cl2N3O4
Molecular Weight438.31 g/mol
Exact Mass437.09
IUPAC Name4-chloro-N-[1-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1cc(Cl)cc(C=NNC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)c1O
InChIInChI=1S/C20H21Cl2N3O4/c1-11(2)17(24-19(27)12-4-6-14(21)7-5-12)20(28)25-23-10-13-8-15(22)9-16(29-3)18(13)26/h4-11,17,26H,1-3H3,(H,24,27)(H,25,28)
InChIKeyBLOXUCFBQNKRFW-UHFFFAOYSA-N
XLogP3.61
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-[1-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 135590325
N-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 6179235
4-chloro-N-[1-[2-[(3-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3255247
4-chloro-N-[1-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 5169135
4-chloro-N-[1-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4691730
4-chloro-N-[1-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3367370
N-[1-[2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 3498479
N-[(Z)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 136661357
N-[1-[2-[(5-bromo-2-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 4642275
4-fluoro-N-[1-[2-[(2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3983098
N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 135683441
4-chloro-N-[1-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3514183

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 3381035) is 4-chloro-N-[1-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is COc1cc(Cl)cc(C=NNC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)c1O.
What is the InChIKey of 4-chloro-N-[1-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is BLOXUCFBQNKRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O4/c1-11(2)17(24-19(27)12-4-6-14(21)7-5-12)20(28)25-23-10-13-8-15(22)9-16(29-3)18(13)26/h4-11,17,26H,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 4-chloro-N-[1-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
4-chloro-N-[1-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 438.31 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 3381035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).