tert-butyl 4-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate

C29H31ClN4O6 — CID 72514403

IUPACtert-butyl 4-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)COc2ccc(C=NNC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)CC1
InChIInChI=1S/C29H31ClN4O6/c1-29(2,3)40-28(38)34-14-12-33(13-15-34)26(36)18-39-25-11-9-20(21-6-4-5-7-22(21)25)17-31-32-27(37)19-8-10-24(35)23(30)16-19/h4-11,16-17,35H,12-15,18H2,1-3H3,(H,32,37)
InChIKeyXMFFCNSPDYCICJ-UHFFFAOYSA-N
MW567.04 g/mol
LogP4.42
Rot. Bonds6

About tert-butyl 4-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate (PubChem CID 72514403) has the molecular formula C29H31ClN4O6 and a molecular weight of 567.04 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate
PubChem CID72514403
Molecular FormulaC29H31ClN4O6
Molecular Weight567.04 g/mol
Exact Mass566.19
IUPAC Nametert-butyl 4-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)COc2ccc(C=NNC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)CC1
InChIInChI=1S/C29H31ClN4O6/c1-29(2,3)40-28(38)34-14-12-33(13-15-34)26(36)18-39-25-11-9-20(21-6-4-5-7-22(21)25)17-31-32-27(37)19-8-10-24(35)23(30)16-19/h4-11,16-17,35H,12-15,18H2,1-3H3,(H,32,37)
InChIKeyXMFFCNSPDYCICJ-UHFFFAOYSA-N
XLogP4.42
TPSA120.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.04
LogP ≤ 54.42
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 tert-butyl 4-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate
CID 59092417
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-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 87419196
3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 59091699
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-[(Z)-[4-[2-(2-ethylpyrrolidin-1-yl)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 91555497
3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381
ethyl 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperidine-3-carboxylate
CID 59091714
3-chloro-N-[[4-[2-(5-ethyl-2-methylpiperidin-1-yl)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514331
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate (CID 72514403) is tert-butyl 4-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)COc2ccc(C=NNC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate?
The InChIKey is XMFFCNSPDYCICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O6/c1-29(2,3)40-28(38)34-14-12-33(13-15-34)26(36)18-39-25-11-9-20(21-6-4-5-7-22(21)25)17-31-32-27(37)19-8-10-24(35)23(30)16-19/h4-11,16-17,35H,12-15,18H2,1-3H3,(H,32,37).
What are the key properties of tert-butyl 4-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate has a molecular weight of 567.04 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 72514403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).