3-chloro-N-[(E)-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C30H26ClFN4O3 — CID 11082135

About 3-chloro-N-[(E)-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[(E)-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 11082135) has the molecular formula C30H26ClFN4O3 and a molecular weight of 545.01 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(E)-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
• PubChem CID: 11082135
• Molecular Formula: C30H26ClFN4O3
• Molecular Weight: 545.01 g/mol
• Exact Mass: 544.17
• IUPAC Name: 3-chloro-N-[(E)-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
• SMILES: O=C(N/N=C/c1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1
• InChI: InChI=1S/C30H26ClFN4O3/c31-27-17-21(7-12-28(27)37)30(39)34-33-19-22-6-5-20(25-3-1-2-4-26(22)25)18-29(38)36-15-13-35(14-16-36)24-10-8-23(32)9-11-24/h1-12,17,19,37H,13-16,18H2,(H,34,39)/b33-19+
• InChIKey: QFXXVBAMVPOWHB-HNSNBQBZSA-N
• XLogP: 4.99
• TPSA: 85.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.01
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
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-N-[(E)-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?

The IUPAC name of 3-chloro-N-[(E)-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 11082135) is 3-chloro-N-[(E)-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

What is the SMILES notation for 3-chloro-N-[(E)-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?

The canonical SMILES for 3-chloro-N-[(E)-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is O=C(N/N=C/c1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1.

What is the InChIKey of 3-chloro-N-[(E)-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?

The InChIKey is QFXXVBAMVPOWHB-HNSNBQBZSA-N. The full InChI is InChI=1S/C30H26ClFN4O3/c31-27-17-21(7-12-28(27)37)30(39)34-33-19-22-6-5-20(25-3-1-2-4-26(22)25)18-29(38)36-15-13-35(14-16-36)24-10-8-23(32)9-11-24/h1-12,17,19,37H,13-16,18H2,(H,34,39)/b33-19+.

What are the key properties of 3-chloro-N-[(E)-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?

3-chloro-N-[(E)-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 545.01 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(E)-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 11082135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).