5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one

C21H21ClN4O3 — CID 110338972

IUPAC5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one
SMILESCCOc1cc(/C=N/Nc2cn[nH]c(=O)c2Cl)ccc1OCc1ccccc1C
InChIInChI=1S/C21H21ClN4O3/c1-3-28-19-10-15(11-23-25-17-12-24-26-21(27)20(17)22)8-9-18(19)29-13-16-7-5-4-6-14(16)2/h4-12H,3,13H2,1-2H3,(H2,25,26,27)/b23-11+
InChIKeyKZNSDBQNWXGTEZ-FOKLQQMPSA-N
MW412.88 g/mol
LogP4.16
Rot. Bonds8

About 5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one

5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one (PubChem CID 110338972) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one
PubChem CID110338972
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one
SMILESCCOc1cc(/C=N/Nc2cn[nH]c(=O)c2Cl)ccc1OCc1ccccc1C
InChIInChI=1S/C21H21ClN4O3/c1-3-28-19-10-15(11-23-25-17-12-24-26-21(27)20(17)22)8-9-18(19)29-13-16-7-5-4-6-14(16)2/h4-12H,3,13H2,1-2H3,(H2,25,26,27)/b23-11+
InChIKeyKZNSDBQNWXGTEZ-FOKLQQMPSA-N
XLogP4.16
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-chloro-4-[(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 112538073
5-chloro-4-[(2E)-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 110338812
5-chloro-4-[(2Z)-2-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 112538095
5-chloro-4-[(2Z)-2-[(3-chloro-4-ethoxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 110509803
5-chloro-4-[(2E)-2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 110340162
4-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-5-chloro-1H-pyridazin-6-one
CID 2791389
5-chloro-4-[(2Z)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 136786987
2-[(2E)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 136733379
5-chloro-4-[(2E)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 110338557
5-chloro-4-[2-[(3-methylphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 2790382
N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-1-phenylmethanamine
CID 110839881
1-[2-[(2Z)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 110338975

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one (CID 110338972) is 5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one is CCOc1cc(/C=N/Nc2cn[nH]c(=O)c2Cl)ccc1OCc1ccccc1C.
What is the InChIKey of 5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one?
The InChIKey is KZNSDBQNWXGTEZ-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-3-28-19-10-15(11-23-25-17-12-24-26-21(27)20(17)22)8-9-18(19)29-13-16-7-5-4-6-14(16)2/h4-12H,3,13H2,1-2H3,(H2,25,26,27)/b23-11+.
What are the key properties of 5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one?
5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one has a molecular weight of 412.88 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2E)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one is sourced from PubChem (CID 110338972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).