1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyethyl]piperidine-4-carboxylic acid

C26H26ClN3O5 — CID 22999377

IUPAC1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyethyl]piperidine-4-carboxylic acid
SMILESO=C(N/N=C/c1ccc(OCCN2CCC(C(=O)O)CC2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C26H26ClN3O5/c27-22-15-18(5-7-23(22)31)25(32)29-28-16-19-6-8-24(21-4-2-1-3-20(19)21)35-14-13-30-11-9-17(10-12-30)26(33)34/h1-8,15-17,31H,9-14H2,(H,29,32)(H,33,34)/b28-16+
InChIKeyUSRZYFYWNKNXDB-LQKURTRISA-N
MW495.96 g/mol
LogP4.14
Rot. Bonds8

About 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyethyl]piperidine-4-carboxylic acid

1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyethyl]piperidine-4-carboxylic acid (PubChem CID 22999377) has the molecular formula C26H26ClN3O5 and a molecular weight of 495.96 g/mol. Its IUPAC name is 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyethyl]piperidine-4-carboxylic acid
PubChem CID22999377
Molecular FormulaC26H26ClN3O5
Molecular Weight495.96 g/mol
Exact Mass495.16
IUPAC Name1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyethyl]piperidine-4-carboxylic acid
SMILESO=C(N/N=C/c1ccc(OCCN2CCC(C(=O)O)CC2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C26H26ClN3O5/c27-22-15-18(5-7-23(22)31)25(32)29-28-16-19-6-8-24(21-4-2-1-3-20(19)21)35-14-13-30-11-9-17(10-12-30)26(33)34/h1-8,15-17,31H,9-14H2,(H,29,32)(H,33,34)/b28-16+
InChIKeyUSRZYFYWNKNXDB-LQKURTRISA-N
XLogP4.14
TPSA111.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 54.14
H-Bond Donors ≤ 53
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'}

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Related Compounds

3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091836
3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381
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-N-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-8-methoxynaphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514630
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-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 87419196
3-chloro-N-[(Z)-[4-[2-(2-ethylpyrrolidin-1-yl)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 91555497
N-[(E)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-2-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091644
3-chloro-N-[[4-[(1,3-dioxoisoindol-2-yl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 54032833
3-chloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091778
3-chloro-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092201
ethyl 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperidine-3-carboxylate
CID 59091714

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyethyl]piperidine-4-carboxylic acid (CID 22999377) is 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyethyl]piperidine-4-carboxylic acid is O=C(N/N=C/c1ccc(OCCN2CCC(C(=O)O)CC2)c2ccccc12)c1ccc(O)c(Cl)c1.
What is the InChIKey of 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyethyl]piperidine-4-carboxylic acid?
The InChIKey is USRZYFYWNKNXDB-LQKURTRISA-N. The full InChI is InChI=1S/C26H26ClN3O5/c27-22-15-18(5-7-23(22)31)25(32)29-28-16-19-6-8-24(21-4-2-1-3-20(19)21)35-14-13-30-11-9-17(10-12-30)26(33)34/h1-8,15-17,31H,9-14H2,(H,29,32)(H,33,34)/b28-16+.
What are the key properties of 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyethyl]piperidine-4-carboxylic acid?
1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyethyl]piperidine-4-carboxylic acid has a molecular weight of 495.96 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22999377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).