3,4-dichloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

C18H17Cl2N3O4 — CID 137270033

IUPAC3,4-dichloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCCOc1cc(/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)ccc1O
InChIInChI=1S/C18H17Cl2N3O4/c1-2-27-16-7-11(3-6-15(16)24)9-22-23-17(25)10-21-18(26)12-4-5-13(19)14(20)8-12/h3-9,24H,2,10H2,1H3,(H,21,26)(H,23,25)/b22-9+
InChIKeyDDZRIUYTYLCCEC-LSFURLLWSA-N
MW410.26 g/mol
LogP2.98
Rot. Bonds7

About 3,4-dichloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

3,4-dichloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 137270033) has the molecular formula C18H17Cl2N3O4 and a molecular weight of 410.26 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID137270033
Molecular FormulaC18H17Cl2N3O4
Molecular Weight410.26 g/mol
Exact Mass409.06
IUPAC Name3,4-dichloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCCOc1cc(/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)ccc1O
InChIInChI=1S/C18H17Cl2N3O4/c1-2-27-16-7-11(3-6-15(16)24)9-22-23-17(25)10-21-18(26)12-4-5-13(19)14(20)8-12/h3-9,24H,2,10H2,1H3,(H,21,26)(H,23,25)/b22-9+
InChIKeyDDZRIUYTYLCCEC-LSFURLLWSA-N
XLogP2.98
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-bromo-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135536325
N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 135613300
[4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 3346726
4-chloro-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 5061249
3,4-diethoxy-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 137068274
N,N'-bis[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]butanediamide
CID 135884833
3,4-dichloro-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3803468
ethyl 2-[4-[[3-[(3,4-dichlorobenzoyl)amino]propanoylhydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
CID 4285725
N,N'-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]decanediamide
CID 135458926
[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
CID 135422189
2-(cyclohexylamino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137094323
N-[2-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 4925054

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 137270033) is 3,4-dichloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is CCOc1cc(/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)ccc1O.
What is the InChIKey of 3,4-dichloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is DDZRIUYTYLCCEC-LSFURLLWSA-N. The full InChI is InChI=1S/C18H17Cl2N3O4/c1-2-27-16-7-11(3-6-15(16)24)9-22-23-17(25)10-21-18(26)12-4-5-13(19)14(20)8-12/h3-9,24H,2,10H2,1H3,(H,21,26)(H,23,25)/b22-9+.
What are the key properties of 3,4-dichloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
3,4-dichloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 410.26 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 137270033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).