3-[(E)-[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]benzoic acid

C25H23N3O7 — CID 90154737

IUPAC3-[(E)-[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]benzoic acid
SMILESCC(=O)OCOC(=O)c1ccc(C(=O)N/N=C/c2cccc(C(=O)O)c2)cc1-n1c(C)ccc1C
InChIInChI=1S/C25H23N3O7/c1-15-7-8-16(2)28(15)22-12-19(9-10-21(22)25(33)35-14-34-17(3)29)23(30)27-26-13-18-5-4-6-20(11-18)24(31)32/h4-13H,14H2,1-3H3,(H,27,30)(H,31,32)/b26-13+
InChIKeyVTUYJAPRTFEPST-LGJNPRDNSA-N
MW477.47 g/mol
LogP3.23
Rot. Bonds8

About 3-[(E)-[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]benzoic acid

3-[(E)-[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 90154737) has the molecular formula C25H23N3O7 and a molecular weight of 477.47 g/mol. Its IUPAC name is 3-[(E)-[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]benzoic acid
PubChem CID90154737
Molecular FormulaC25H23N3O7
Molecular Weight477.47 g/mol
Exact Mass477.15
IUPAC Name3-[(E)-[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]benzoic acid
SMILESCC(=O)OCOC(=O)c1ccc(C(=O)N/N=C/c2cccc(C(=O)O)c2)cc1-n1c(C)ccc1C
InChIInChI=1S/C25H23N3O7/c1-15-7-8-16(2)28(15)22-12-19(9-10-21(22)25(33)35-14-34-17(3)29)23(30)27-26-13-18-5-4-6-20(11-18)24(31)32/h4-13H,14H2,1-3H3,(H,27,30)(H,31,32)/b26-13+
InChIKeyVTUYJAPRTFEPST-LGJNPRDNSA-N
XLogP3.23
TPSA136.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 3-[(E)-[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 3-[(E)-[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]benzoic acid (CID 90154737) is 3-[(E)-[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 3-[(E)-[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 3-[(E)-[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]benzoic acid is CC(=O)OCOC(=O)c1ccc(C(=O)N/N=C/c2cccc(C(=O)O)c2)cc1-n1c(C)ccc1C.
What is the InChIKey of 3-[(E)-[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is VTUYJAPRTFEPST-LGJNPRDNSA-N. The full InChI is InChI=1S/C25H23N3O7/c1-15-7-8-16(2)28(15)22-12-19(9-10-21(22)25(33)35-14-34-17(3)29)23(30)27-26-13-18-5-4-6-20(11-18)24(31)32/h4-13H,14H2,1-3H3,(H,27,30)(H,31,32)/b26-13+.
What are the key properties of 3-[(E)-[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]benzoic acid?
3-[(E)-[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 477.47 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 90154737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).