3-hydroxy-N-[4-[4-[[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]amino]-3-methoxyphenyl]-2-methoxyphenyl]naphthalene-2-carboximidic acid

C36H28N2O6 — CID 136898811

IUPAC3-hydroxy-N-[4-[4-[[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]amino]-3-methoxyphenyl]-2-methoxyphenyl]naphthalene-2-carboximidic acid
SMILESCOc1cc(-c2ccc(/N=C(\O)c3cc4ccccc4cc3O)c(OC)c2)ccc1/N=C(\O)c1cc2ccccc2cc1O
InChIInChI=1S/C36H28N2O6/c1-43-33-19-25(11-13-29(33)37-35(41)27-15-21-7-3-5-9-23(21)17-31(27)39)26-12-14-30(34(20-26)44-2)38-36(42)28-16-22-8-4-6-10-24(22)18-32(28)40/h3-20,39-40H,1-2H3,(H,37,41)(H,38,42)
InChIKeyAXUHYNGMYQMRRI-UHFFFAOYSA-N
MW584.63 g/mol
LogP8.36
Rot. Bonds7

About 3-hydroxy-N-[4-[4-[[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]amino]-3-methoxyphenyl]-2-methoxyphenyl]naphthalene-2-carboximidic acid

3-hydroxy-N-[4-[4-[[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]amino]-3-methoxyphenyl]-2-methoxyphenyl]naphthalene-2-carboximidic acid (PubChem CID 136898811) has the molecular formula C36H28N2O6 and a molecular weight of 584.63 g/mol. Its IUPAC name is 3-hydroxy-N-[4-[4-[[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]amino]-3-methoxyphenyl]-2-methoxyphenyl]naphthalene-2-carboximidic acid.

Molecular Properties

Compound Name3-hydroxy-N-[4-[4-[[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]amino]-3-methoxyphenyl]-2-methoxyphenyl]naphthalene-2-carboximidic acid
PubChem CID136898811
Molecular FormulaC36H28N2O6
Molecular Weight584.63 g/mol
Exact Mass584.19
IUPAC Name3-hydroxy-N-[4-[4-[[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]amino]-3-methoxyphenyl]-2-methoxyphenyl]naphthalene-2-carboximidic acid
SMILESCOc1cc(-c2ccc(/N=C(\O)c3cc4ccccc4cc3O)c(OC)c2)ccc1/N=C(\O)c1cc2ccccc2cc1O
InChIInChI=1S/C36H28N2O6/c1-43-33-19-25(11-13-29(33)37-35(41)27-15-21-7-3-5-9-23(21)17-31(27)39)26-12-14-30(34(20-26)44-2)38-36(42)28-16-22-8-4-6-10-24(22)18-32(28)40/h3-20,39-40H,1-2H3,(H,37,41)(H,38,42)
InChIKeyAXUHYNGMYQMRRI-UHFFFAOYSA-N
XLogP8.36
TPSA124.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.63
LogP ≤ 58.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-hydroxy-N-[4-[4-[[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]amino]-3-methoxyphenyl]-2-methoxyphenyl]naphthalene-2-carboximidic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-5-naphthalen-2-ylphenol
CID 53220915
4-[3-(4-hydroxy-3-methoxyphenyl)benzo[g]quinoxalin-2-yl]-2-methoxyphenol
CID 1309066
4-[[4-[4-[(3,4-dihydroxyphenyl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]benzene-1,2-diol
CID 136628846
sodium naphthalene-2,3-diol
CID 23069442
2-(3,4-dimethoxyphenyl)naphthalene
CID 10890732
6-(4-hydroxy-3-methoxyphenyl)naphthalen-1-ol
CID 56648216
6-(3,4-dimethoxyphenyl)naphthalen-1-ol
CID 56648124
naphthalene-2,3-diol;titanium
CID 87616563
3-hydroxy-N'-[1-(3,4,5-trimethoxyphenyl)ethenyl]naphthalene-2-carbohydrazide
CID 5174774
CID 69256301
CID 69256301
[3,5-bis[(3-methoxynaphthalene-2-carbonyl)oxy]phenyl] 3-methoxynaphthalene-2-carboxylate;[3,5-bis[(2-methoxy-5-phenylbenzoyl)oxy]phenyl] 2-methoxy-5-phenylbenzoate;[3,5-bis[[2-methoxy-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-methoxy-5-(2-phenylethynyl)benzoate
CID 91046570
1-(3,4,5-trimethoxyphenyl)naphthalen-2-ol
CID 102188168

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[4-[4-[[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]amino]-3-methoxyphenyl]-2-methoxyphenyl]naphthalene-2-carboximidic acid?
The IUPAC name of 3-hydroxy-N-[4-[4-[[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]amino]-3-methoxyphenyl]-2-methoxyphenyl]naphthalene-2-carboximidic acid (CID 136898811) is 3-hydroxy-N-[4-[4-[[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]amino]-3-methoxyphenyl]-2-methoxyphenyl]naphthalene-2-carboximidic acid.
What is the SMILES notation for 3-hydroxy-N-[4-[4-[[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]amino]-3-methoxyphenyl]-2-methoxyphenyl]naphthalene-2-carboximidic acid?
The canonical SMILES for 3-hydroxy-N-[4-[4-[[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]amino]-3-methoxyphenyl]-2-methoxyphenyl]naphthalene-2-carboximidic acid is COc1cc(-c2ccc(/N=C(\O)c3cc4ccccc4cc3O)c(OC)c2)ccc1/N=C(\O)c1cc2ccccc2cc1O.
What is the InChIKey of 3-hydroxy-N-[4-[4-[[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]amino]-3-methoxyphenyl]-2-methoxyphenyl]naphthalene-2-carboximidic acid?
The InChIKey is AXUHYNGMYQMRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O6/c1-43-33-19-25(11-13-29(33)37-35(41)27-15-21-7-3-5-9-23(21)17-31(27)39)26-12-14-30(34(20-26)44-2)38-36(42)28-16-22-8-4-6-10-24(22)18-32(28)40/h3-20,39-40H,1-2H3,(H,37,41)(H,38,42).
What are the key properties of 3-hydroxy-N-[4-[4-[[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]amino]-3-methoxyphenyl]-2-methoxyphenyl]naphthalene-2-carboximidic acid?
3-hydroxy-N-[4-[4-[[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]amino]-3-methoxyphenyl]-2-methoxyphenyl]naphthalene-2-carboximidic acid has a molecular weight of 584.63 g/mol, XLogP of 8.36, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[4-[4-[[hydroxy-(3-hydroxynaphthalen-2-yl)methylidene]amino]-3-methoxyphenyl]-2-methoxyphenyl]naphthalene-2-carboximidic acid is sourced from PubChem (CID 136898811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).