3-[5-[(E)-(9H-xanthene-9-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid

C26H18N2O5 — CID 19577680

IUPAC3-[5-[(E)-(9H-xanthene-9-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(/C=N/NC(=O)C3c4ccccc4Oc4ccccc43)o2)c1
InChIInChI=1S/C26H18N2O5/c29-25(24-19-8-1-3-10-22(19)33-23-11-4-2-9-20(23)24)28-27-15-18-12-13-21(32-18)16-6-5-7-17(14-16)26(30)31/h1-15,24H,(H,28,29)(H,30,31)/b27-15+
InChIKeyICOQRPOCBFOORP-JFLMPSFJSA-N
MW438.44 g/mol
LogP5.03
Rot. Bonds5

About 3-[5-[(E)-(9H-xanthene-9-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid

3-[5-[(E)-(9H-xanthene-9-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 19577680) has the molecular formula C26H18N2O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is 3-[5-[(E)-(9H-xanthene-9-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-(9H-xanthene-9-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
PubChem CID19577680
Molecular FormulaC26H18N2O5
Molecular Weight438.44 g/mol
Exact Mass438.12
IUPAC Name3-[5-[(E)-(9H-xanthene-9-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(/C=N/NC(=O)C3c4ccccc4Oc4ccccc43)o2)c1
InChIInChI=1S/C26H18N2O5/c29-25(24-19-8-1-3-10-22(19)33-23-11-4-2-9-20(23)24)28-27-15-18-12-13-21(32-18)16-6-5-7-17(14-16)26(30)31/h1-15,24H,(H,28,29)(H,30,31)/b27-15+
InChIKeyICOQRPOCBFOORP-JFLMPSFJSA-N
XLogP5.03
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 55.03
H-Bond Donors ≤ 52
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

N-[(Z)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-9H-xanthene-9-carboxamide
CID 95395767
N-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-9H-xanthene-9-carboxamide
CID 53371400
3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 94829794
N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-9H-xanthene-9-carboxamide
CID 53371403
3-[5-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 1104271
5-[(9H-xanthene-9-carbonylhydrazinylidene)methyl]furan-2-sulfonate
CID 3155195
3-[5-[[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 681683
3-[5-[(E)-[(5-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 73350572
3-[5-[(E)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5349799
3-[5-[(Z)-[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 6302659
N-[(E)-[5-(3-acetylphenyl)furan-2-yl]methylideneamino]-N'-[(Z)-[5-(3-acetylphenyl)furan-2-yl]methylideneamino]oxamide
CID 27059659
3-[5-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126368944

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-(9H-xanthene-9-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(E)-(9H-xanthene-9-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid (CID 19577680) is 3-[5-[(E)-(9H-xanthene-9-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(E)-(9H-xanthene-9-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(E)-(9H-xanthene-9-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)C3c4ccccc4Oc4ccccc43)o2)c1.
What is the InChIKey of 3-[5-[(E)-(9H-xanthene-9-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is ICOQRPOCBFOORP-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H18N2O5/c29-25(24-19-8-1-3-10-22(19)33-23-11-4-2-9-20(23)24)28-27-15-18-12-13-21(32-18)16-6-5-7-17(14-16)26(30)31/h1-15,24H,(H,28,29)(H,30,31)/b27-15+.
What are the key properties of 3-[5-[(E)-(9H-xanthene-9-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
3-[5-[(E)-(9H-xanthene-9-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 438.44 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-(9H-xanthene-9-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 19577680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).