2-[5-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

C21H17N3O5 — CID 3311637

IUPAC2-[5-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCC(=O)Nc1cccc(C(=O)NN=Cc2ccc(-c3ccccc3C(=O)O)o2)c1
InChIInChI=1S/C21H17N3O5/c1-13(25)23-15-6-4-5-14(11-15)20(26)24-22-12-16-9-10-19(29-16)17-7-2-3-8-18(17)21(27)28/h2-12H,1H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyKZQYZXMUADQOLZ-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.37
Rot. Bonds6

About 2-[5-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

2-[5-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 3311637) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is 2-[5-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID3311637
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name2-[5-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCC(=O)Nc1cccc(C(=O)NN=Cc2ccc(-c3ccccc3C(=O)O)o2)c1
InChIInChI=1S/C21H17N3O5/c1-13(25)23-15-6-4-5-14(11-15)20(26)24-22-12-16-9-10-19(29-16)17-7-2-3-8-18(17)21(27)28/h2-12H,1H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyKZQYZXMUADQOLZ-UHFFFAOYSA-N
XLogP3.37
TPSA121.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.37
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

2-[5-[(benzoylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 50883717
3-acetamido-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 6293347
3-acetamido-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide
CID 5427617
2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 97312608
3-acetamido-N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 3917613
3-acetamido-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 4316328
2-[5-[(Z)-(furan-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 5427044
3-acetamido-N-(furan-2-ylmethylideneamino)benzamide
CID 967548
2-[5-[(thiophene-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 921616
2-[5-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 5419728
3-acetamido-N-[(4,5-dibromofuran-2-yl)methylideneamino]benzamide
CID 4675138
2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid
CID 126145602

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 3311637) is 2-[5-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is CC(=O)Nc1cccc(C(=O)NN=Cc2ccc(-c3ccccc3C(=O)O)o2)c1.
What is the InChIKey of 2-[5-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is KZQYZXMUADQOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-13(25)23-15-6-4-5-14(11-15)20(26)24-22-12-16-9-10-19(29-16)17-7-2-3-8-18(17)21(27)28/h2-12H,1H3,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 2-[5-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
2-[5-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 391.38 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 3311637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).