3,4-dichloro-N-[2-[2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

C19H12Cl3N3O4 — CID 3278227

IUPAC3,4-dichloro-N-[2-[2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1ccc(Cl)c(Cl)c1)NN=Cc1coc2ccc(Cl)cc2c1=O
InChIInChI=1S/C19H12Cl3N3O4/c20-12-2-4-16-13(6-12)18(27)11(9-29-16)7-24-25-17(26)8-23-19(28)10-1-3-14(21)15(22)5-10/h1-7,9H,8H2,(H,23,28)(H,25,26)
InChIKeyQPGJGURDRRHRPO-UHFFFAOYSA-N
MW452.68 g/mol
LogP3.63
Rot. Bonds5

About 3,4-dichloro-N-[2-[2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

3,4-dichloro-N-[2-[2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 3278227) has the molecular formula C19H12Cl3N3O4 and a molecular weight of 452.68 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID3278227
Molecular FormulaC19H12Cl3N3O4
Molecular Weight452.68 g/mol
Exact Mass450.99
IUPAC Name3,4-dichloro-N-[2-[2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1ccc(Cl)c(Cl)c1)NN=Cc1coc2ccc(Cl)cc2c1=O
InChIInChI=1S/C19H12Cl3N3O4/c20-12-2-4-16-13(6-12)18(27)11(9-29-16)7-24-25-17(26)8-23-19(28)10-1-3-14(21)15(22)5-10/h1-7,9H,8H2,(H,23,28)(H,25,26)
InChIKeyQPGJGURDRRHRPO-UHFFFAOYSA-N
XLogP3.63
TPSA100.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.68
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(6-chloro-4-oxochromen-3-yl)methylideneamino]pyridine-4-carboxamide
CID 6256828
[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]urea
CID 6887527
4-butoxy-N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]benzamide
CID 17385518
[3-(4-chlorobenzoyl)oxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3311927
2-amino-N-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-methylbutanamide
CID 4585020
4-[[4-[(2Z)-2-[(7-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid
CID 6185657
N-[(Z)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 6166181
N-(3-chloro-2-methylphenyl)-N'-[(6-chloro-4-oxochromen-3-yl)methylideneamino]oxamide
CID 4227337
N-[2-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 4188604
3-chloro-N-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3258784
[3-benzoyloxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3864023
4-chloro-N-[2-[2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3496807

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 3278227) is 3,4-dichloro-N-[2-[2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)NN=Cc1coc2ccc(Cl)cc2c1=O.
What is the InChIKey of 3,4-dichloro-N-[2-[2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is QPGJGURDRRHRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl3N3O4/c20-12-2-4-16-13(6-12)18(27)11(9-29-16)7-24-25-17(26)8-23-19(28)10-1-3-14(21)15(22)5-10/h1-7,9H,8H2,(H,23,28)(H,25,26).
What are the key properties of 3,4-dichloro-N-[2-[2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
3,4-dichloro-N-[2-[2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 452.68 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 3278227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).