methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate

C27H21ClN2O5 — CID 59092259

IUPACmethyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)cc1
InChIInChI=1S/C27H21ClN2O5/c1-34-27(33)18-8-6-17(7-9-18)16-35-25-13-11-20(21-4-2-3-5-22(21)25)15-29-30-26(32)19-10-12-24(31)23(28)14-19/h2-15,31H,16H2,1H3,(H,30,32)/b29-15+
InChIKeyKGAYNHAJZQOSEN-WKULSOCRSA-N
MW488.93 g/mol
LogP5.33
Rot. Bonds7

About methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate

methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate (PubChem CID 59092259) has the molecular formula C27H21ClN2O5 and a molecular weight of 488.93 g/mol. Its IUPAC name is methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate
PubChem CID59092259
Molecular FormulaC27H21ClN2O5
Molecular Weight488.93 g/mol
Exact Mass488.11
IUPAC Namemethyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)cc1
InChIInChI=1S/C27H21ClN2O5/c1-34-27(33)18-8-6-17(7-9-18)16-35-25-13-11-20(21-4-2-3-5-22(21)25)15-29-30-26(32)19-10-12-24(31)23(28)14-19/h2-15,31H,16H2,1H3,(H,30,32)/b29-15+
InChIKeyKGAYNHAJZQOSEN-WKULSOCRSA-N
XLogP5.33
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.93
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate with MolForge

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Related Compounds

3-chloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091778
3-chloro-N-[(E)-[4-[[4-(difluoromethoxy)phenyl]methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091622
3-chloro-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092201
3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381
3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 87419196
3-chloro-N-[[4-[(1,3-dioxoisoindol-2-yl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 54032833
N-[(E)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091758
3-chloro-N-[(E)-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092111
3-chloro-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514166
3-chloro-N-[(Z)-[4-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 90785402
3-chloro-4-hydroxy-N-[(E)-[4-(4-propan-2-ylphenoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59091617
3-chloro-N-[(E)-[4-[2-[cyanomethyl(methyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092583

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate (CID 59092259) is methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate is COC(=O)c1ccc(COc2ccc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate?
The InChIKey is KGAYNHAJZQOSEN-WKULSOCRSA-N. The full InChI is InChI=1S/C27H21ClN2O5/c1-34-27(33)18-8-6-17(7-9-18)16-35-25-13-11-20(21-4-2-3-5-22(21)25)15-29-30-26(32)19-10-12-24(31)23(28)14-19/h2-15,31H,16H2,1H3,(H,30,32)/b29-15+.
What are the key properties of methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate?
methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate has a molecular weight of 488.93 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate is sourced from PubChem (CID 59092259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).