4-[[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]methyl]benzoic acid

C18H13NO4 — CID 135441636

IUPAC4-[[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(C/N=C/C2=C(O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H13NO4/c20-16-13-3-1-2-4-14(13)17(21)15(16)10-19-9-11-5-7-12(8-6-11)18(22)23/h1-8,10,20H,9H2,(H,22,23)/b19-10+
InChIKeyBCBIEISMESHZHL-VXLYETTFSA-N
MW307.31 g/mol
LogP3.12
Rot. Bonds4

About 4-[[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]methyl]benzoic acid

4-[[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]methyl]benzoic acid (PubChem CID 135441636) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-[[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]methyl]benzoic acid
PubChem CID135441636
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name4-[[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(C/N=C/C2=C(O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H13NO4/c20-16-13-3-1-2-4-14(13)17(21)15(16)10-19-9-11-5-7-12(8-6-11)18(22)23/h1-8,10,20H,9H2,(H,22,23)/b19-10+
InChIKeyBCBIEISMESHZHL-VXLYETTFSA-N
XLogP3.12
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluorophenyl)methyliminomethyl]-3-hydroxyinden-1-one
CID 135447019
3-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]propanoic acid
CID 135516249
3-hydroxy-2-(2-methoxyethyliminomethyl)inden-1-one
CID 135486242
4-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]benzoic acid
CID 135441968
(3E)-1-benzyl-3-[(1-hydroxy-3-oxoinden-2-yl)methylidene]thiourea
CID 135442840
2-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]-6-methylbenzoic acid
CID 135470507
2-[[3-(benzylideneamino)phenyl]iminomethyl]-3-hydroxyinden-1-one
CID 170908147
4-[(1,3-dioxoinden-2-ylidene)methyl]benzoic acid
CID 4050539
4-[2-[(4-phenylphenyl)methylideneamino]ethyl]benzoic acid
CID 54335260
4-hydroxy-3-[(E)-3-phenylprop-1-enyl]naphthalene-1,2-dione
CID 6477675
4-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]benzenesulfonamide
CID 135456482
3-hydroxy-2-[(4-nitrophenyl)iminomethyl]inden-1-one
CID 135403431

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]methyl]benzoic acid (CID 135441636) is 4-[[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]methyl]benzoic acid is O=C(O)c1ccc(C/N=C/C2=C(O)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-[[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]methyl]benzoic acid?
The InChIKey is BCBIEISMESHZHL-VXLYETTFSA-N. The full InChI is InChI=1S/C18H13NO4/c20-16-13-3-1-2-4-14(13)17(21)15(16)10-19-9-11-5-7-12(8-6-11)18(22)23/h1-8,10,20H,9H2,(H,22,23)/b19-10+.
What are the key properties of 4-[[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]methyl]benzoic acid?
4-[[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]methyl]benzoic acid has a molecular weight of 307.31 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]methyl]benzoic acid is sourced from PubChem (CID 135441636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).