4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C27H24Cl2IN3O3 — CID 23967905

IUPAC4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(I)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H24Cl2IN3O3/c1-4-35-24-13-18(12-23(30)26(24)36-16-19-10-11-20(28)14-22(19)29)15-31-25-17(2)32(3)33(27(25)34)21-8-6-5-7-9-21/h5-15H,4,16H2,1-3H3/b31-15+
InChIKeyKYNFJNQXWSALRT-IBBHUPRXSA-N
MW636.32 g/mol
LogP7.12
Rot. Bonds8

About 4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23967905) has the molecular formula C27H24Cl2IN3O3 and a molecular weight of 636.32 g/mol. Its IUPAC name is 4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID23967905
Molecular FormulaC27H24Cl2IN3O3
Molecular Weight636.32 g/mol
Exact Mass635.02
IUPAC Name4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(I)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H24Cl2IN3O3/c1-4-35-24-13-18(12-23(30)26(24)36-16-19-10-11-20(28)14-22(19)29)15-31-25-17(2)32(3)33(27(25)34)21-8-6-5-7-9-21/h5-15H,4,16H2,1-3H3/b31-15+
InChIKeyKYNFJNQXWSALRT-IBBHUPRXSA-N
XLogP7.12
TPSA57.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.32
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23878521
1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-N-(2,5-dimethylphenyl)methanimine
CID 126217711
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-ethoxybenzamide
CID 17246204
(1R,2R,6R,7R)-4-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 124908829
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126231665
[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-ethoxyphenyl] pyridine-4-carboxylate
CID 154585357
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126083196
N-(3-chloro-2-methylphenyl)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methanimine
CID 126217602
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 5050972
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945092
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126057292
6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126331177

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23967905) is 4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is CCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(I)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is KYNFJNQXWSALRT-IBBHUPRXSA-N. The full InChI is InChI=1S/C27H24Cl2IN3O3/c1-4-35-24-13-18(12-23(30)26(24)36-16-19-10-11-20(28)14-22(19)29)15-31-25-17(2)32(3)33(27(25)34)21-8-6-5-7-9-21/h5-15H,4,16H2,1-3H3/b31-15+.
What are the key properties of 4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 636.32 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23967905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).