4-[[bis(2-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid

C21H16N2O5 — CID 139929758

IUPAC4-[[bis(2-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NN=C(c2ccccc2O)c2ccccc2O)cc1
InChIInChI=1S/C21H16N2O5/c24-17-7-3-1-5-15(17)19(16-6-2-4-8-18(16)25)22-23-20(26)13-9-11-14(12-10-13)21(27)28/h1-12,24-25H,(H,23,26)(H,27,28)
InChIKeyHLGPALMCVFYVIM-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.98
Rot. Bonds5

About 4-[[bis(2-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid

4-[[bis(2-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid (PubChem CID 139929758) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is 4-[[bis(2-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[bis(2-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid
PubChem CID139929758
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name4-[[bis(2-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NN=C(c2ccccc2O)c2ccccc2O)cc1
InChIInChI=1S/C21H16N2O5/c24-17-7-3-1-5-15(17)19(16-6-2-4-8-18(16)25)22-23-20(26)13-9-11-14(12-10-13)21(27)28/h1-12,24-25H,(H,23,26)(H,27,28)
InChIKeyHLGPALMCVFYVIM-UHFFFAOYSA-N
XLogP2.98
TPSA119.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(benzhydrylideneamino)-2-hydroxybenzamide
CID 24574931
4-tert-butyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135445579
4-bromo-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135643111
N-[(E)-1-(2-hydroxyphenyl)propylideneamino]-4-methylbenzamide
CID 135716964
2-hydroxy-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide
CID 6262559
2-hydroxy-N-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]benzamide
CID 6263609
2-hydroxy-N-(4-phenylbenzoyl)benzamide
CID 57385750
N-[(Z)-[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]naphthalene-2-carboxamide
CID 135853166
1-N,3-N-bis[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzene-1,3-dicarboxamide
CID 135656933
N-[1-(2-hydroxyphenyl)ethylideneamino]-4-phenylmethoxybenzamide
CID 4933076
N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-4-phenylbenzamide
CID 135683679
N-[(Z)-[[4-(dimethylamino)phenyl]-phenylmethylidene]amino]-4-hydroxybenzamide
CID 5438344

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(2-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid?
The IUPAC name of 4-[[bis(2-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid (CID 139929758) is 4-[[bis(2-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[bis(2-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[bis(2-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)NN=C(c2ccccc2O)c2ccccc2O)cc1.
What is the InChIKey of 4-[[bis(2-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid?
The InChIKey is HLGPALMCVFYVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5/c24-17-7-3-1-5-15(17)19(16-6-2-4-8-18(16)25)22-23-20(26)13-9-11-14(12-10-13)21(27)28/h1-12,24-25H,(H,23,26)(H,27,28).
What are the key properties of 4-[[bis(2-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid?
4-[[bis(2-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid has a molecular weight of 376.37 g/mol, XLogP of 2.98, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(2-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid is sourced from PubChem (CID 139929758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).