[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate

C25H20N2O6S — CID 171136023

IUPAC[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc(C=NNC(=O)c3cc4ccccc4cc3O)cc2)cc1
InChIInChI=1S/C25H20N2O6S/c1-32-20-10-12-22(13-11-20)34(30,31)33-21-8-6-17(7-9-21)16-26-27-25(29)23-14-18-4-2-3-5-19(18)15-24(23)28/h2-16,28H,1H3,(H,27,29)
InChIKeyCXCVPDNNKJZPTC-UHFFFAOYSA-N
MW476.51 g/mol
LogP4.09
Rot. Bonds7

About [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate

[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate (PubChem CID 171136023) has the molecular formula C25H20N2O6S and a molecular weight of 476.51 g/mol. Its IUPAC name is [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate
PubChem CID171136023
Molecular FormulaC25H20N2O6S
Molecular Weight476.51 g/mol
Exact Mass476.10
IUPAC Name[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc(C=NNC(=O)c3cc4ccccc4cc3O)cc2)cc1
InChIInChI=1S/C25H20N2O6S/c1-32-20-10-12-22(13-11-20)34(30,31)33-21-8-6-17(7-9-21)16-26-27-25(29)23-14-18-4-2-3-5-19(18)15-24(23)28/h2-16,28H,1H3,(H,27,29)
InChIKeyCXCVPDNNKJZPTC-UHFFFAOYSA-N
XLogP4.09
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_acyl_naphthol(22)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 6869154
[4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6043565
N-(benzylideneamino)-3-hydroxynaphthalene-2-carboxamide
CID 689876
3-hydroxy-N-[(Z)-(4-propoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 6027421
3-hydroxy-N-[(E)-[4-(N-methylanilino)phenyl]methylideneamino]naphthalene-2-carboxamide
CID 6903267
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 6868994
3-hydroxy-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 50855396
N-[(Z)-benzylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396389
[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 1009993
3-hydroxy-N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]naphthalene-2-carboxamide
CID 6902774
3-hydroxy-N-[(4-prop-2-ynoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 4664333
N-[(4-hydroxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3743730

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate (CID 171136023) is [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2ccc(C=NNC(=O)c3cc4ccccc4cc3O)cc2)cc1.
What is the InChIKey of [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate?
The InChIKey is CXCVPDNNKJZPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6S/c1-32-20-10-12-22(13-11-20)34(30,31)33-21-8-6-17(7-9-21)16-26-27-25(29)23-14-18-4-2-3-5-19(18)15-24(23)28/h2-16,28H,1H3,(H,27,29).
What are the key properties of [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate?
[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate has a molecular weight of 476.51 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 171136023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).