(4E)-2-(2-chlorophenyl)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one

C25H20ClIN2O3 — CID 19577419

IUPAC(4E)-2-(2-chlorophenyl)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3ccccc3Cl)N=C2C)cc(I)c1OCc1ccccc1
InChIInChI=1S/C25H20ClIN2O3/c1-16-19(25(30)29(28-16)22-11-7-6-10-20(22)26)12-18-13-21(27)24(23(14-18)31-2)32-15-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3/b19-12+
InChIKeySUKOKGDAGYNWJC-XDHOZWIPSA-N
MW558.80 g/mol
LogP6.34
Rot. Bonds6

About (4E)-2-(2-chlorophenyl)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one

(4E)-2-(2-chlorophenyl)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 19577419) has the molecular formula C25H20ClIN2O3 and a molecular weight of 558.80 g/mol. Its IUPAC name is (4E)-2-(2-chlorophenyl)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(2-chlorophenyl)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID19577419
Molecular FormulaC25H20ClIN2O3
Molecular Weight558.80 g/mol
Exact Mass558.02
IUPAC Name(4E)-2-(2-chlorophenyl)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3ccccc3Cl)N=C2C)cc(I)c1OCc1ccccc1
InChIInChI=1S/C25H20ClIN2O3/c1-16-19(25(30)29(28-16)22-11-7-6-10-20(22)26)12-18-13-21(27)24(23(14-18)31-2)32-15-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3/b19-12+
InChIKeySUKOKGDAGYNWJC-XDHOZWIPSA-N
XLogP6.34
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6279085
(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 6534572
5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124533099
(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377403
2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 3118152
4-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4095018
2-[4-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 5432402
4-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 5346783
(4E)-4-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126041437
2-(2-chlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1307403
3-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19655784
4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3515294

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-chlorophenyl)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-(2-chlorophenyl)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one (CID 19577419) is (4E)-2-(2-chlorophenyl)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-(2-chlorophenyl)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-(2-chlorophenyl)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one is COc1cc(/C=C2/C(=O)N(c3ccccc3Cl)N=C2C)cc(I)c1OCc1ccccc1.
What is the InChIKey of (4E)-2-(2-chlorophenyl)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is SUKOKGDAGYNWJC-XDHOZWIPSA-N. The full InChI is InChI=1S/C25H20ClIN2O3/c1-16-19(25(30)29(28-16)22-11-7-6-10-20(22)26)12-18-13-21(27)24(23(14-18)31-2)32-15-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3/b19-12+.
What are the key properties of (4E)-2-(2-chlorophenyl)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one?
(4E)-2-(2-chlorophenyl)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 558.80 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-chlorophenyl)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 19577419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).