3,4,5-trihydroxy-N-[(1-hydroxynaphthalen-2-yl)methylideneamino]benzamide

C18H14N2O5 — CID 4626466

IUPAC3,4,5-trihydroxy-N-[(1-hydroxynaphthalen-2-yl)methylideneamino]benzamide
SMILESO=C(NN=Cc1ccc2ccccc2c1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C18H14N2O5/c21-14-7-12(8-15(22)17(14)24)18(25)20-19-9-11-6-5-10-3-1-2-4-13(10)16(11)23/h1-9,21-24H,(H,20,25)
InChIKeyNNPUPACLMHACGL-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.43
Rot. Bonds3

About 3,4,5-trihydroxy-N-[(1-hydroxynaphthalen-2-yl)methylideneamino]benzamide

3,4,5-trihydroxy-N-[(1-hydroxynaphthalen-2-yl)methylideneamino]benzamide (PubChem CID 4626466) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 3,4,5-trihydroxy-N-[(1-hydroxynaphthalen-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,4,5-trihydroxy-N-[(1-hydroxynaphthalen-2-yl)methylideneamino]benzamide
PubChem CID4626466
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name3,4,5-trihydroxy-N-[(1-hydroxynaphthalen-2-yl)methylideneamino]benzamide
SMILESO=C(NN=Cc1ccc2ccccc2c1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C18H14N2O5/c21-14-7-12(8-15(22)17(14)24)18(25)20-19-9-11-6-5-10-3-1-2-4-13(10)16(11)23/h1-9,21-24H,(H,20,25)
InChIKeyNNPUPACLMHACGL-UHFFFAOYSA-N
XLogP2.43
TPSA122.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

4-fluoro-N-[(1-hydroxynaphthalen-2-yl)methylideneamino]benzamide
CID 4293070
N-[(1-hydroxynaphthalen-2-yl)methylideneamino]-3,4-dimethylbenzamide
CID 4252787
2-N,5-N-bis[(E)-(1-hydroxynaphthalen-2-yl)methylideneamino]furan-2,5-dicarboxamide
CID 135837519
2-N,5-N-bis[(1-hydroxynaphthalen-2-yl)methylideneamino]furan-2,5-dicarboxamide
CID 4670148
2,4-dichloro-N-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]benzamide
CID 136750620
2-chloro-N-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]benzamide
CID 135782033
N-[(1-hydroxynaphthalen-2-yl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 141213990
N,N'-bis[(1-hydroxynaphthalen-2-yl)methylideneamino]pentanediamide
CID 4547663
N-[(2-ethoxyphenyl)methylideneamino]-3,4,5-trihydroxybenzamide
CID 4570338
3,4-dihydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135442286
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3,5-dihydroxybenzamide
CID 135421615
N-[(E)-(2-chloro-4-hydroxyphenyl)methylideneamino]-3,4,5-trihydroxybenzamide
CID 139360033

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-N-[(1-hydroxynaphthalen-2-yl)methylideneamino]benzamide?
The IUPAC name of 3,4,5-trihydroxy-N-[(1-hydroxynaphthalen-2-yl)methylideneamino]benzamide (CID 4626466) is 3,4,5-trihydroxy-N-[(1-hydroxynaphthalen-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 3,4,5-trihydroxy-N-[(1-hydroxynaphthalen-2-yl)methylideneamino]benzamide?
The canonical SMILES for 3,4,5-trihydroxy-N-[(1-hydroxynaphthalen-2-yl)methylideneamino]benzamide is O=C(NN=Cc1ccc2ccccc2c1O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 3,4,5-trihydroxy-N-[(1-hydroxynaphthalen-2-yl)methylideneamino]benzamide?
The InChIKey is NNPUPACLMHACGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c21-14-7-12(8-15(22)17(14)24)18(25)20-19-9-11-6-5-10-3-1-2-4-13(10)16(11)23/h1-9,21-24H,(H,20,25).
What are the key properties of 3,4,5-trihydroxy-N-[(1-hydroxynaphthalen-2-yl)methylideneamino]benzamide?
3,4,5-trihydroxy-N-[(1-hydroxynaphthalen-2-yl)methylideneamino]benzamide has a molecular weight of 338.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-N-[(1-hydroxynaphthalen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 4626466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).