3-chloro-4-hydroxy-N-[(E)-[4-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide

C32H26ClN3O4 — CID 59092413

About 3-chloro-4-hydroxy-N-[(E)-[4-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[(E)-[4-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide (PubChem CID 59092413) has the molecular formula C32H26ClN3O4 and a molecular weight of 552.03 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(E)-[4-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-hydroxy-N-[(E)-[4-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
• PubChem CID: 59092413
• Molecular Formula: C32H26ClN3O4
• Molecular Weight: 552.03 g/mol
• Exact Mass: 551.16
• IUPAC Name: 3-chloro-4-hydroxy-N-[(E)-[4-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
• SMILES: C[C@H](NC(=O)COc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)c1ccc2ccccc2c1
• InChI: InChI=1S/C32H26ClN3O4/c1-20(22-11-10-21-6-2-3-7-23(21)16-22)35-31(38)19-40-30-15-13-25(26-8-4-5-9-27(26)30)18-34-36-32(39)24-12-14-29(37)28(33)17-24/h2-18,20,37H,19H2,1H3,(H,35,38)(H,36,39)/b34-18+/t20-/m0/s1
• InChIKey: RRMWOAGJELFSEK-BWVZCWHBSA-N
• XLogP: 6.37
• TPSA: 100.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.03
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[4-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide?

The IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[4-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide (CID 59092413) is 3-chloro-4-hydroxy-N-[(E)-[4-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide.

What is the SMILES notation for 3-chloro-4-hydroxy-N-[(E)-[4-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide?

The canonical SMILES for 3-chloro-4-hydroxy-N-[(E)-[4-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide is C[C@H](NC(=O)COc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)c1ccc2ccccc2c1.

What is the InChIKey of 3-chloro-4-hydroxy-N-[(E)-[4-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide?

The InChIKey is RRMWOAGJELFSEK-BWVZCWHBSA-N. The full InChI is InChI=1S/C32H26ClN3O4/c1-20(22-11-10-21-6-2-3-7-23(21)16-22)35-31(38)19-40-30-15-13-25(26-8-4-5-9-27(26)30)18-34-36-32(39)24-12-14-29(37)28(33)17-24/h2-18,20,37H,19H2,1H3,(H,35,38)(H,36,39)/b34-18+/t20-/m0/s1.

What are the key properties of 3-chloro-4-hydroxy-N-[(E)-[4-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide?

3-chloro-4-hydroxy-N-[(E)-[4-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide has a molecular weight of 552.03 g/mol, XLogP of 6.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-hydroxy-N-[(E)-[4-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 59092413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).