3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid

C24H16ClN3O7 — CID 3972879

IUPAC3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C24H16ClN3O7/c25-17-10-16(11-19-22(29)26-27(23(19)30)18-7-2-1-3-8-18)21(20(12-17)28(33)34)35-13-14-5-4-6-15(9-14)24(31)32/h1-12H,13H2,(H,26,29)(H,31,32)
InChIKeyQDQABOKYANXUSB-UHFFFAOYSA-N
MW493.86 g/mol
LogP3.99
Rot. Bonds7

About 3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid

3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid (PubChem CID 3972879) has the molecular formula C24H16ClN3O7 and a molecular weight of 493.86 g/mol. Its IUPAC name is 3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid
PubChem CID3972879
Molecular FormulaC24H16ClN3O7
Molecular Weight493.86 g/mol
Exact Mass493.07
IUPAC Name3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C24H16ClN3O7/c25-17-10-16(11-19-22(29)26-27(23(19)30)18-7-2-1-3-8-18)21(20(12-17)28(33)34)35-13-14-5-4-6-15(9-14)24(31)32/h1-12H,13H2,(H,26,29)(H,31,32)
InChIKeyQDQABOKYANXUSB-UHFFFAOYSA-N
XLogP3.99
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.86
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126404148
4-[[5-chloro-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3947083
4-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5042594
3-[[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid
CID 3257387
3-[[2,6-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126404196
3-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 124550422
(4Z)-4-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6157817
4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 6052468
4-[[5-chloro-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3469074
3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126406065
4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3658943
3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126403409

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid (CID 3972879) is 3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid is O=C1NN(c2ccccc2)C(=O)C1=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid?
The InChIKey is QDQABOKYANXUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O7/c25-17-10-16(11-19-22(29)26-27(23(19)30)18-7-2-1-3-8-18)21(20(12-17)28(33)34)35-13-14-5-4-6-15(9-14)24(31)32/h1-12H,13H2,(H,26,29)(H,31,32).
What are the key properties of 3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid?
3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid has a molecular weight of 493.86 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid is sourced from PubChem (CID 3972879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).