3,4-dihydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide

C18H14N2O4 — CID 135442286

IUPAC3,4-dihydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(O)c2ccccc12)c1ccc(O)c(O)c1
InChIInChI=1S/C18H14N2O4/c21-15-7-6-12(13-3-1-2-4-14(13)15)10-19-20-18(24)11-5-8-16(22)17(23)9-11/h1-10,21-23H,(H,20,24)/b19-10+
InChIKeyGTHAQKPCTZWSIV-VXLYETTFSA-N
MW322.32 g/mol
LogP2.72
Rot. Bonds3

About 3,4-dihydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide

3,4-dihydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide (PubChem CID 135442286) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 3,4-dihydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide
PubChem CID135442286
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name3,4-dihydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(O)c2ccccc12)c1ccc(O)c(O)c1
InChIInChI=1S/C18H14N2O4/c21-15-7-6-12(13-3-1-2-4-14(13)15)10-19-20-18(24)11-5-8-16(22)17(23)9-11/h1-10,21-23H,(H,20,24)/b19-10+
InChIKeyGTHAQKPCTZWSIV-VXLYETTFSA-N
XLogP2.72
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135542439
3,4-dihydroxy-N-[(2-methylphenyl)methylideneamino]benzamide
CID 794492
3-chloro-N-[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]-4-hydroxybenzamide
CID 59092067
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxylic acid
CID 67483815
N-[(2,3-dichlorophenyl)methylideneamino]-3,4-dihydroxybenzamide
CID 764265
3-amino-4-hydroxy-N-[(E)-naphthalen-1-ylmethylideneamino]benzamide
CID 59091698
N-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 72514389
3,4,5-trihydroxy-N-[(1-hydroxynaphthalen-2-yl)methylideneamino]benzamide
CID 4626466
3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72513914
3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381
N-[(E)-ethylideneamino]-3,4-dihydroxybenzamide
CID 90127167
N-[[4-[2-(1-aminocyclohexyl)ethenyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 54074918

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide?
The IUPAC name of 3,4-dihydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide (CID 135442286) is 3,4-dihydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide?
The canonical SMILES for 3,4-dihydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide is O=C(N/N=C/c1ccc(O)c2ccccc12)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide?
The InChIKey is GTHAQKPCTZWSIV-VXLYETTFSA-N. The full InChI is InChI=1S/C18H14N2O4/c21-15-7-6-12(13-3-1-2-4-14(13)15)10-19-20-18(24)11-5-8-16(22)17(23)9-11/h1-10,21-23H,(H,20,24)/b19-10+.
What are the key properties of 3,4-dihydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide?
3,4-dihydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide has a molecular weight of 322.32 g/mol, XLogP of 2.72, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide is sourced from PubChem (CID 135442286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).