4-[2-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid

C20H15Cl2N3O4 — CID 126256508

IUPAC4-[2-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESO=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cccn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H15Cl2N3O4/c21-14-5-8-18(17(22)10-14)29-12-19(26)24-23-11-16-2-1-9-25(16)15-6-3-13(4-7-15)20(27)28/h1-11H,12H2,(H,24,26)(H,27,28)/b23-11+
InChIKeyNCIXMIOGGZYYED-FOKLQQMPSA-N
MW432.26 g/mol
LogP4.01
Rot. Bonds7

About 4-[2-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid

4-[2-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 126256508) has the molecular formula C20H15Cl2N3O4 and a molecular weight of 432.26 g/mol. Its IUPAC name is 4-[2-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
PubChem CID126256508
Molecular FormulaC20H15Cl2N3O4
Molecular Weight432.26 g/mol
Exact Mass431.04
IUPAC Name4-[2-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESO=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cccn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H15Cl2N3O4/c21-14-5-8-18(17(22)10-14)29-12-19(26)24-23-11-16-2-1-9-25(16)15-6-3-13(4-7-15)20(27)28/h1-11H,12H2,(H,24,26)(H,27,28)/b23-11+
InChIKeyNCIXMIOGGZYYED-FOKLQQMPSA-N
XLogP4.01
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 7317234
N-[(E)-benzylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 6870666
N-[(E)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 126015338
2-naphthalen-1-yloxy-N-[(1-phenylpyrrol-2-yl)methylideneamino]acetamide
CID 3763934
2-(2,4-dichlorophenoxy)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6153860
[3-benzoyloxy-4-[(Z)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6265022
2-(2,4-dichlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 4924400
2-(2,4-dichlorophenoxy)-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 6870038
2-(2,4-dichlorophenoxy)-N-(pyridin-2-ylmethylideneamino)acetamide
CID 639603
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 135559947
2-(2,4-dichlorophenoxy)-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 667961
2-(2,4-dichlorophenoxy)-N-[(3-methylphenyl)methylideneamino]acetamide
CID 831066

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid (CID 126256508) is 4-[2-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid is O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cccn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is NCIXMIOGGZYYED-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H15Cl2N3O4/c21-14-5-8-18(17(22)10-14)29-12-19(26)24-23-11-16-2-1-9-25(16)15-6-3-13(4-7-15)20(27)28/h1-11H,12H2,(H,24,26)(H,27,28)/b23-11+.
What are the key properties of 4-[2-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
4-[2-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 432.26 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126256508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).