ethyl 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperidine-3-carboxylate

C28H28ClN3O6 — CID 59091714

IUPACethyl 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)COc2ccc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)C1
InChIInChI=1S/C28H28ClN3O6/c1-2-37-28(36)20-6-5-13-32(16-20)26(34)17-38-25-12-10-19(21-7-3-4-8-22(21)25)15-30-31-27(35)18-9-11-24(33)23(29)14-18/h3-4,7-12,14-15,20,33H,2,5-6,13,16-17H2,1H3,(H,31,35)/b30-15+
InChIKeyKWUCKSQPOGPSFM-FJEPWZHXSA-N
MW538.00 g/mol
LogP4.14
Rot. Bonds8

About ethyl 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperidine-3-carboxylate

ethyl 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperidine-3-carboxylate (PubChem CID 59091714) has the molecular formula C28H28ClN3O6 and a molecular weight of 538.00 g/mol. Its IUPAC name is ethyl 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperidine-3-carboxylate
PubChem CID59091714
Molecular FormulaC28H28ClN3O6
Molecular Weight538.00 g/mol
Exact Mass537.17
IUPAC Nameethyl 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)COc2ccc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)C1
InChIInChI=1S/C28H28ClN3O6/c1-2-37-28(36)20-6-5-13-32(16-20)26(34)17-38-25-12-10-19(21-7-3-4-8-22(21)25)15-30-31-27(35)18-9-11-24(33)23(29)14-18/h3-4,7-12,14-15,20,33H,2,5-6,13,16-17H2,1H3,(H,31,35)/b30-15+
InChIKeyKWUCKSQPOGPSFM-FJEPWZHXSA-N
XLogP4.14
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.00
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperidine-3-carboxylate with MolForge

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Related Compounds

3-chloro-N-[(Z)-[4-[2-(2-ethylpyrrolidin-1-yl)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 91555497
3-chloro-N-[[4-[2-(5-ethyl-2-methylpiperidin-1-yl)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514331
tert-butyl 4-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate
CID 59092417
tert-butyl 4-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate
CID 72514403
3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 87419196
3-chloro-N-[(E)-[4-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092089
3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 59091716
3-chloro-4-hydroxy-N-[[4-[2-[(4-methylphenyl)methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 72514327
3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381
1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyethyl]piperidine-4-carboxylic acid
CID 22999377
N-[(E)-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091666
3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72513815

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperidine-3-carboxylate (CID 59091714) is ethyl 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)COc2ccc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)C1.
What is the InChIKey of ethyl 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperidine-3-carboxylate?
The InChIKey is KWUCKSQPOGPSFM-FJEPWZHXSA-N. The full InChI is InChI=1S/C28H28ClN3O6/c1-2-37-28(36)20-6-5-13-32(16-20)26(34)17-38-25-12-10-19(21-7-3-4-8-22(21)25)15-30-31-27(35)18-9-11-24(33)23(29)14-18/h3-4,7-12,14-15,20,33H,2,5-6,13,16-17H2,1H3,(H,31,35)/b30-15+.
What are the key properties of ethyl 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperidine-3-carboxylate?
ethyl 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperidine-3-carboxylate has a molecular weight of 538.00 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 59091714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).