(4E)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-methylidene-2-naphthalen-2-ylpyrazolidin-3-one

C23H19IN2O3 — CID 2297020

IUPAC(4E)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-methylidene-2-naphthalen-2-ylpyrazolidin-3-one
SMILESC=c1[nH]n(-c2ccc3ccccc3c2)c(=O)/c1=C/c1cc(I)c(O)c(OCC)c1
InChIInChI=1S/C23H19IN2O3/c1-3-29-21-12-15(11-20(24)22(21)27)10-19-14(2)25-26(23(19)28)18-9-8-16-6-4-5-7-17(16)13-18/h4-13,25,27H,2-3H2,1H3/b19-10+
InChIKeyYREIJCFUOOYEPT-VXLYETTFSA-N
MW498.32 g/mol
LogP3.27
Rot. Bonds4

About (4E)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-methylidene-2-naphthalen-2-ylpyrazolidin-3-one

(4E)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-methylidene-2-naphthalen-2-ylpyrazolidin-3-one (PubChem CID 2297020) has the molecular formula C23H19IN2O3 and a molecular weight of 498.32 g/mol. Its IUPAC name is (4E)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-methylidene-2-naphthalen-2-ylpyrazolidin-3-one.

Molecular Properties

Compound Name(4E)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-methylidene-2-naphthalen-2-ylpyrazolidin-3-one
PubChem CID2297020
Molecular FormulaC23H19IN2O3
Molecular Weight498.32 g/mol
Exact Mass498.04
IUPAC Name(4E)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-methylidene-2-naphthalen-2-ylpyrazolidin-3-one
SMILESC=c1[nH]n(-c2ccc3ccccc3c2)c(=O)/c1=C/c1cc(I)c(O)c(OCC)c1
InChIInChI=1S/C23H19IN2O3/c1-3-29-21-12-15(11-20(24)22(21)27)10-19-14(2)25-26(23(19)28)18-9-8-16-6-4-5-7-17(16)13-18/h4-13,25,27H,2-3H2,1H3/b19-10+
InChIKeyYREIJCFUOOYEPT-VXLYETTFSA-N
XLogP3.27
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.32
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(4-hydroxyphenyl)methylidene]-5-methylidene-2-naphthalen-2-ylpyrazolidin-3-one
CID 2278456
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylidenepyrazolidin-3-one
CID 2286241
4-[(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
CID 2264015
(4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2262584
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 91505289
(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21377053
5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6794654
(5E)-3-benzyl-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124662921
(4Z)-1-(4-chlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]pyrazolidine-3,5-dione
CID 1219050
5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6841586
4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2273161
3-[(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2165681

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-methylidene-2-naphthalen-2-ylpyrazolidin-3-one?
The IUPAC name of (4E)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-methylidene-2-naphthalen-2-ylpyrazolidin-3-one (CID 2297020) is (4E)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-methylidene-2-naphthalen-2-ylpyrazolidin-3-one.
What is the SMILES notation for (4E)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-methylidene-2-naphthalen-2-ylpyrazolidin-3-one?
The canonical SMILES for (4E)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-methylidene-2-naphthalen-2-ylpyrazolidin-3-one is C=c1[nH]n(-c2ccc3ccccc3c2)c(=O)/c1=C/c1cc(I)c(O)c(OCC)c1.
What is the InChIKey of (4E)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-methylidene-2-naphthalen-2-ylpyrazolidin-3-one?
The InChIKey is YREIJCFUOOYEPT-VXLYETTFSA-N. The full InChI is InChI=1S/C23H19IN2O3/c1-3-29-21-12-15(11-20(24)22(21)27)10-19-14(2)25-26(23(19)28)18-9-8-16-6-4-5-7-17(16)13-18/h4-13,25,27H,2-3H2,1H3/b19-10+.
What are the key properties of (4E)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-methylidene-2-naphthalen-2-ylpyrazolidin-3-one?
(4E)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-methylidene-2-naphthalen-2-ylpyrazolidin-3-one has a molecular weight of 498.32 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-methylidene-2-naphthalen-2-ylpyrazolidin-3-one is sourced from PubChem (CID 2297020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).