(2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid

C19H14Cl2N2O5 — CID 124552017

IUPAC(2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1c(Cl)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1Cl)C(=O)O
InChIInChI=1S/C19H14Cl2N2O5/c1-10(19(26)27)28-16-14(20)8-11(9-15(16)21)7-13-17(24)22-23(18(13)25)12-5-3-2-4-6-12/h2-10H,1H3,(H,22,24)(H,26,27)/b13-7-/t10-/m0/s1
InChIKeyGDHAUBSEAWKPAY-BNDQCTAISA-N
MW421.24 g/mol
LogP3.31
Rot. Bonds5

About (2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid

(2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid (PubChem CID 124552017) has the molecular formula C19H14Cl2N2O5 and a molecular weight of 421.24 g/mol. Its IUPAC name is (2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid
PubChem CID124552017
Molecular FormulaC19H14Cl2N2O5
Molecular Weight421.24 g/mol
Exact Mass420.03
IUPAC Name(2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1c(Cl)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1Cl)C(=O)O
InChIInChI=1S/C19H14Cl2N2O5/c1-10(19(26)27)28-16-14(20)8-11(9-15(16)21)7-13-17(24)22-23(18(13)25)12-5-3-2-4-6-12/h2-10H,1H3,(H,22,24)(H,26,27)/b13-7-/t10-/m0/s1
InChIKeyGDHAUBSEAWKPAY-BNDQCTAISA-N
XLogP3.31
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3257386
4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2901610
propan-2-yl 2-[2-bromo-6-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
CID 4568773
methyl (2S)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]propanoate
CID 126405490
(4Z)-4-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6102986
propan-2-yl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate
CID 4541902
(4Z)-4-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124548396
2-[2,6-dichloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4681227
(4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126409887
(4Z)-4-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6293157
(4Z)-4-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 22307779
(4E)-4-[[3-chloro-5-ethoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6304325

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid (CID 124552017) is (2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid is C[C@H](Oc1c(Cl)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid?
The InChIKey is GDHAUBSEAWKPAY-BNDQCTAISA-N. The full InChI is InChI=1S/C19H14Cl2N2O5/c1-10(19(26)27)28-16-14(20)8-11(9-15(16)21)7-13-17(24)22-23(18(13)25)12-5-3-2-4-6-12/h2-10H,1H3,(H,22,24)(H,26,27)/b13-7-/t10-/m0/s1.
What are the key properties of (2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid?
(2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid has a molecular weight of 421.24 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,6-dichloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 124552017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).