4-[(4-carboxyphenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid

C17H16N2O5 — CID 91942407

IUPAC4-[(4-carboxyphenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c1C(=NNc1ccc(C(=O)O)cc1)CCC2
InChIInChI=1S/C17H16N2O5/c1-9-14-12(3-2-4-13(14)24-15(9)17(22)23)19-18-11-7-5-10(6-8-11)16(20)21/h5-8,18H,2-4H2,1H3,(H,20,21)(H,22,23)
InChIKeyLQUJROMKPVNBPO-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.14
Rot. Bonds4

About 4-[(4-carboxyphenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid

4-[(4-carboxyphenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid (PubChem CID 91942407) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 4-[(4-carboxyphenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-carboxyphenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
PubChem CID91942407
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name4-[(4-carboxyphenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c1C(=NNc1ccc(C(=O)O)cc1)CCC2
InChIInChI=1S/C17H16N2O5/c1-9-14-12(3-2-4-13(14)24-15(9)17(22)23)19-18-11-7-5-10(6-8-11)16(20)21/h5-8,18H,2-4H2,1H3,(H,20,21)(H,22,23)
InChIKeyLQUJROMKPVNBPO-UHFFFAOYSA-N
XLogP3.14
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4E)-N-tert-butyl-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161458
(4E)-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-N'-(4-methylbenzoyl)-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide
CID 19161540
(4E)-N'-benzoyl-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide
CID 19161539
3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 4861025
potassium (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159209
(4E)-3-methyl-4-(phenylhydrazinylidene)-N-pyridin-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161910
propan-2-yl (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159240
(4E)-3-methyl-N'-(4-nitrobenzoyl)-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide
CID 19161881
(4E)-N-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161460
(4E)-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-N',N'-diphenyl-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide
CID 19161513
(4E)-N-(4-ethoxyphenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161871
(4E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161923

Frequently Asked Questions

What is the IUPAC name of 4-[(4-carboxyphenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4-[(4-carboxyphenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid (CID 91942407) is 4-[(4-carboxyphenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4-[(4-carboxyphenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4-[(4-carboxyphenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2c1C(=NNc1ccc(C(=O)O)cc1)CCC2.
What is the InChIKey of 4-[(4-carboxyphenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid?
The InChIKey is LQUJROMKPVNBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-9-14-12(3-2-4-13(14)24-15(9)17(22)23)19-18-11-7-5-10(6-8-11)16(20)21/h5-8,18H,2-4H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[(4-carboxyphenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid?
4-[(4-carboxyphenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid has a molecular weight of 328.32 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carboxyphenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 91942407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).