3-chloro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide

C18H13ClN2O3 — CID 135503676

IUPAC3-chloro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(O)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C18H13ClN2O3/c19-15-9-11(5-8-17(15)23)18(24)21-20-10-12-6-7-16(22)14-4-2-1-3-13(12)14/h1-10,22-23H,(H,21,24)/b20-10+
InChIKeyFWHWVRTWACBFLP-KEBDBYFISA-N
MW340.77 g/mol
LogP3.67
Rot. Bonds3

About 3-chloro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide

3-chloro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide (PubChem CID 135503676) has the molecular formula C18H13ClN2O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide
PubChem CID135503676
Molecular FormulaC18H13ClN2O3
Molecular Weight340.77 g/mol
Exact Mass340.06
IUPAC Name3-chloro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(O)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C18H13ClN2O3/c19-15-9-11(5-8-17(15)23)18(24)21-20-10-12-6-7-16(22)14-4-2-1-3-13(12)14/h1-10,22-23H,(H,21,24)/b20-10+
InChIKeyFWHWVRTWACBFLP-KEBDBYFISA-N
XLogP3.67
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-chloro-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylidene]benzohydrazide
CID 135497917
2-Hydroxy-1-naphthalaldehyde salicyloylhydrazone
CID 135458654
4-Methylbenzoic (2-hydroxy-1-naphthylmethylene)hydrazide
CID 135407190
4-hydroxy-N'-[(2-hydroxy-1-naphthyl)methylene]benzohydrazide
CID 135400287
Naphthalene-1-carboxylic acid (2-hydroxy-benzylidene)-hydrazide
CID 135400487
3-Chloro-4-hydroxy-benzoic acid (4-methoxy-naphthalen-1-ylmethylene)-hydrazide
CID 10450820
4-[(3-Chloro-4-hydroxy-benzoyl)-hydrazonomethyl]-naphthalene-1-carboxylic acid [2-(4-chloro-phenyl)-ethyl]-amide
CID 10907299
3-Chloro-4-hydroxy-benzoic acid {4-[2-(4-benzyl-piperazin-1-yl)-2-oxo-ethyl]-naphthalen-1-ylmethylene}-hydrazide
CID 10929597
3-Chloro-4-hydroxy-benzoic acid {4-[4-(4-chloro-benzyl)-piperazine-1-carbonyl]-naphthalen-1-ylmethylene}-hydrazide
CID 10951864
3-Chloro-4-hydroxy-benzoic acid (4-hydroxymethyl-naphthalen-1-ylmethylene)-hydrazide
CID 10970292
2-{4-[(3-Chloro-4-hydroxy-benzoyl)-hydrazonomethyl]-naphthalen-1-yl}-N,N-diethyl-acetamide
CID 10982999
3-Chloro-4-hydroxy-benzoic acid {4-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-naphthalen-1-ylmethylene}-hydrazide
CID 11048896

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide (CID 135503676) is 3-chloro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide is O=C(N/N=C/c1ccc(O)c2ccccc12)c1ccc(O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide?
The InChIKey is FWHWVRTWACBFLP-KEBDBYFISA-N. The full InChI is InChI=1S/C18H13ClN2O3/c19-15-9-11(5-8-17(15)23)18(24)21-20-10-12-6-7-16(22)14-4-2-1-3-13(12)14/h1-10,22-23H,(H,21,24)/b20-10+.
What are the key properties of 3-chloro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide?
3-chloro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide has a molecular weight of 340.77 g/mol, XLogP of 3.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide is sourced from PubChem (CID 135503676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).