2-[3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C21H17Cl2N3O3 — CID 126205593

IUPAC2-[3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=N\NC(=O)c2ccc(Cl)cc2Cl)c(C)n1-c1ccccc1C(=O)O
InChIInChI=1S/C21H17Cl2N3O3/c1-12-9-14(11-24-25-20(27)16-8-7-15(22)10-18(16)23)13(2)26(12)19-6-4-3-5-17(19)21(28)29/h3-11H,1-2H3,(H,25,27)(H,28,29)/b24-11-
InChIKeyCHCWYPZWFXYUKK-MYKKPKGFSA-N
MW430.29 g/mol
LogP4.86
Rot. Bonds5

About 2-[3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

2-[3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 126205593) has the molecular formula C21H17Cl2N3O3 and a molecular weight of 430.29 g/mol. Its IUPAC name is 2-[3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
PubChem CID126205593
Molecular FormulaC21H17Cl2N3O3
Molecular Weight430.29 g/mol
Exact Mass429.06
IUPAC Name2-[3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=N\NC(=O)c2ccc(Cl)cc2Cl)c(C)n1-c1ccccc1C(=O)O
InChIInChI=1S/C21H17Cl2N3O3/c1-12-9-14(11-24-25-20(27)16-8-7-15(22)10-18(16)23)13(2)26(12)19-6-4-3-5-17(19)21(28)29/h3-11H,1-2H3,(H,25,27)(H,28,29)/b24-11-
InChIKeyCHCWYPZWFXYUKK-MYKKPKGFSA-N
XLogP4.86
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

2-[3-[(4-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126209131
2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126216477
2-anilino-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126383755
2,4-dichloro-N-[(Z)-[1-(3-cyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126372137
2-chloro-4-[3-[(Z)-[[4-(2,5-diphenylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 124534054
2-chloro-N-[(E)-(2,4-dichlorophenyl)methylideneamino]benzamide
CID 5332948
N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide
CID 19060999
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
CID 126191590
N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838004
ethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 17245370
(2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 94837975
N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 98058689

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The IUPAC name of 2-[3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 126205593) is 2-[3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 2-[3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(/C=N\NC(=O)c2ccc(Cl)cc2Cl)c(C)n1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The InChIKey is CHCWYPZWFXYUKK-MYKKPKGFSA-N. The full InChI is InChI=1S/C21H17Cl2N3O3/c1-12-9-14(11-24-25-20(27)16-8-7-15(22)10-18(16)23)13(2)26(12)19-6-4-3-5-17(19)21(28)29/h3-11H,1-2H3,(H,25,27)(H,28,29)/b24-11-.
What are the key properties of 2-[3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
2-[3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 430.29 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126205593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).