(2S)-2-[4-[(E)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid

C20H18N2O4 — CID 2274533

IUPAC(2S)-2-[4-[(E)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid
SMILESC=c1[nH]n(-c2ccccc2)c(=O)/c1=C/c1ccc(O[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C20H18N2O4/c1-13-18(19(23)22(21-13)16-6-4-3-5-7-16)12-15-8-10-17(11-9-15)26-14(2)20(24)25/h3-12,14,21H,1H2,2H3,(H,24,25)/b18-12+/t14-/m0/s1
InChIKeySPOJEZRSNYUEQE-QCUKBLKESA-N
MW350.37 g/mol
LogP1.26
Rot. Bonds5

About (2S)-2-[4-[(E)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid

(2S)-2-[4-[(E)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid (PubChem CID 2274533) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is (2S)-2-[4-[(E)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(E)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid
PubChem CID2274533
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name(2S)-2-[4-[(E)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid
SMILESC=c1[nH]n(-c2ccccc2)c(=O)/c1=C/c1ccc(O[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C20H18N2O4/c1-13-18(19(23)22(21-13)16-6-4-3-5-7-16)12-15-8-10-17(11-9-15)26-14(2)20(24)25/h3-12,14,21H,1H2,2H3,(H,24,25)/b18-12+/t14-/m0/s1
InChIKeySPOJEZRSNYUEQE-QCUKBLKESA-N
XLogP1.26
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[4-[(E)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid with MolForge

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Related Compounds

3-[4-[(4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 3531655
(4Z)-4-[(4-hydroxyphenyl)methylidene]-5-methylidene-2-naphthalen-2-ylpyrazolidin-3-one
CID 2278456
2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid
CID 2897357
2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]propanoic acid
CID 168598310
(2S)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 963234
2-phenoxypropanoic acid;hydrofluoride
CID 161153787
2-[4-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43861908
2-[4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 2892329
4-[(E)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 2253509
sodium;hydride;2-phenoxypropanoic acid
CID 174562261
potassium;hydride;2-phenoxypropanoic acid
CID 174805355
2-[4-[(E)-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861933

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(E)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-[(E)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid (CID 2274533) is (2S)-2-[4-[(E)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[(E)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-[(E)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid is C=c1[nH]n(-c2ccccc2)c(=O)/c1=C/c1ccc(O[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[4-[(E)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid?
The InChIKey is SPOJEZRSNYUEQE-QCUKBLKESA-N. The full InChI is InChI=1S/C20H18N2O4/c1-13-18(19(23)22(21-13)16-6-4-3-5-7-16)12-15-8-10-17(11-9-15)26-14(2)20(24)25/h3-12,14,21H,1H2,2H3,(H,24,25)/b18-12+/t14-/m0/s1.
What are the key properties of (2S)-2-[4-[(E)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid?
(2S)-2-[4-[(E)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid has a molecular weight of 350.37 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(E)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 2274533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).