3-[5-[(Z)-[(2-iodophenyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid

C19H15IN2O3 — CID 40989623

IUPAC3-[5-[(Z)-[(2-iodophenyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc(/C=N\Nc2ccccc2I)o1
InChIInChI=1S/C19H15IN2O3/c1-12-6-7-13(19(23)24)10-15(12)18-9-8-14(25-18)11-21-22-17-5-3-2-4-16(17)20/h2-11,22H,1H3,(H,23,24)/b21-11-
InChIKeyHNQGPRXQQLRAOF-NHDPSOOVSA-N
MW446.24 g/mol
LogP5.00
Rot. Bonds5

About 3-[5-[(Z)-[(2-iodophenyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid

3-[5-[(Z)-[(2-iodophenyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid (PubChem CID 40989623) has the molecular formula C19H15IN2O3 and a molecular weight of 446.24 g/mol. Its IUPAC name is 3-[5-[(Z)-[(2-iodophenyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-[(Z)-[(2-iodophenyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid
PubChem CID40989623
Molecular FormulaC19H15IN2O3
Molecular Weight446.24 g/mol
Exact Mass446.01
IUPAC Name3-[5-[(Z)-[(2-iodophenyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc(/C=N\Nc2ccccc2I)o1
InChIInChI=1S/C19H15IN2O3/c1-12-6-7-13(19(23)24)10-15(12)18-9-8-14(25-18)11-21-22-17-5-3-2-4-16(17)20/h2-11,22H,1H3,(H,23,24)/b21-11-
InChIKeyHNQGPRXQQLRAOF-NHDPSOOVSA-N
XLogP5.00
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.24
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3439863
4-methyl-3-[5-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126103601
3-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoic acid
CID 91970185
3-[5-[(E)-[(2-benzo[e][1]benzofuran-2-ylacetyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 57329839
3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 94829794
3-methyl-4-[5-[(Z)-(pyridine-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 40989051
4-[5-[(E)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 51138316
4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 996559
4-[(Z)-[(2-methylphenyl)hydrazinylidene]methyl]benzoic acid
CID 9014672
3-[5-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoic acid
CID 5092404
3-[5-[(E)-[(5-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 73350572
3-methyl-4-[5-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126040726

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-[(2-iodophenyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[5-[(Z)-[(2-iodophenyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid (CID 40989623) is 3-[5-[(Z)-[(2-iodophenyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[5-[(Z)-[(2-iodophenyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[5-[(Z)-[(2-iodophenyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1ccc(/C=N\Nc2ccccc2I)o1.
What is the InChIKey of 3-[5-[(Z)-[(2-iodophenyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid?
The InChIKey is HNQGPRXQQLRAOF-NHDPSOOVSA-N. The full InChI is InChI=1S/C19H15IN2O3/c1-12-6-7-13(19(23)24)10-15(12)18-9-8-14(25-18)11-21-22-17-5-3-2-4-16(17)20/h2-11,22H,1H3,(H,23,24)/b21-11-.
What are the key properties of 3-[5-[(Z)-[(2-iodophenyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid?
3-[5-[(Z)-[(2-iodophenyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid has a molecular weight of 446.24 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-[(2-iodophenyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid is sourced from PubChem (CID 40989623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).