4-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,6-difluorobenzoic acid

C22H17F2N3O5 — CID 118447815

IUPAC4-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,6-difluorobenzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C\c2cc(F)c(C(=O)O)c(F)c2)ccc1C(=O)O
InChIInChI=1S/C22H17F2N3O5/c1-11-3-4-12(2)27(11)18-9-14(5-6-15(18)21(29)30)20(28)26-25-10-13-7-16(23)19(22(31)32)17(24)8-13/h3-10H,1-2H3,(H,26,28)(H,29,30)(H,31,32)/b25-10-
InChIKeyDPDIALYRDUJSJU-MRUKODCESA-N
MW441.39 g/mol
LogP3.53
Rot. Bonds6

About 4-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,6-difluorobenzoic acid

4-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,6-difluorobenzoic acid (PubChem CID 118447815) has the molecular formula C22H17F2N3O5 and a molecular weight of 441.39 g/mol. Its IUPAC name is 4-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,6-difluorobenzoic acid
PubChem CID118447815
Molecular FormulaC22H17F2N3O5
Molecular Weight441.39 g/mol
Exact Mass441.11
IUPAC Name4-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,6-difluorobenzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C\c2cc(F)c(C(=O)O)c(F)c2)ccc1C(=O)O
InChIInChI=1S/C22H17F2N3O5/c1-11-3-4-12(2)27(11)18-9-14(5-6-15(18)21(29)30)20(28)26-25-10-13-7-16(23)19(22(31)32)17(24)8-13/h3-10H,1-2H3,(H,26,28)(H,29,30)(H,31,32)/b25-10-
InChIKeyDPDIALYRDUJSJU-MRUKODCESA-N
XLogP3.53
TPSA120.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,6-difluorobenzoic acid?
The IUPAC name of 4-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,6-difluorobenzoic acid (CID 118447815) is 4-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,6-difluorobenzoic acid.
What is the SMILES notation for 4-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,6-difluorobenzoic acid?
The canonical SMILES for 4-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,6-difluorobenzoic acid is Cc1ccc(C)n1-c1cc(C(=O)N/N=C\c2cc(F)c(C(=O)O)c(F)c2)ccc1C(=O)O.
What is the InChIKey of 4-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,6-difluorobenzoic acid?
The InChIKey is DPDIALYRDUJSJU-MRUKODCESA-N. The full InChI is InChI=1S/C22H17F2N3O5/c1-11-3-4-12(2)27(11)18-9-14(5-6-15(18)21(29)30)20(28)26-25-10-13-7-16(23)19(22(31)32)17(24)8-13/h3-10H,1-2H3,(H,26,28)(H,29,30)(H,31,32)/b25-10-.
What are the key properties of 4-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,6-difluorobenzoic acid?
4-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,6-difluorobenzoic acid has a molecular weight of 441.39 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,6-difluorobenzoic acid is sourced from PubChem (CID 118447815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).