3-chloro-N-[(E)-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C29H24ClFN4O3 — CID 59091712

IUPAC3-chloro-N-[(E)-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESO=C(N/N=C/c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C29H24ClFN4O3/c30-26-17-19(6-12-27(26)36)28(37)33-32-18-20-5-11-25(24-4-2-1-3-23(20)24)29(38)35-15-13-34(14-16-35)22-9-7-21(31)8-10-22/h1-12,17-18,36H,13-16H2,(H,33,37)/b32-18+
InChIKeySDPZPIQBTQNLBI-KCSSXMTESA-N
MW530.99 g/mol
LogP5.06
Rot. Bonds5

About 3-chloro-N-[(E)-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[(E)-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 59091712) has the molecular formula C29H24ClFN4O3 and a molecular weight of 530.99 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID59091712
Molecular FormulaC29H24ClFN4O3
Molecular Weight530.99 g/mol
Exact Mass530.15
IUPAC Name3-chloro-N-[(E)-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESO=C(N/N=C/c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C29H24ClFN4O3/c30-26-17-19(6-12-27(26)36)28(37)33-32-18-20-5-11-25(24-4-2-1-3-23(20)24)29(38)35-15-13-34(14-16-35)22-9-7-21(31)8-10-22/h1-12,17-18,36H,13-16H2,(H,33,37)/b32-18+
InChIKeySDPZPIQBTQNLBI-KCSSXMTESA-N
XLogP5.06
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.99
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[(E)-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 59091712) is 3-chloro-N-[(E)-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[(E)-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[(E)-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is O=C(N/N=C/c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(E)-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is SDPZPIQBTQNLBI-KCSSXMTESA-N. The full InChI is InChI=1S/C29H24ClFN4O3/c30-26-17-19(6-12-27(26)36)28(37)33-32-18-20-5-11-25(24-4-2-1-3-23(20)24)29(38)35-15-13-34(14-16-35)22-9-7-21(31)8-10-22/h1-12,17-18,36H,13-16H2,(H,33,37)/b32-18+.
What are the key properties of 3-chloro-N-[(E)-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[(E)-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 530.99 g/mol, XLogP of 5.06, 5 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-[4-(4-fluorophenyl)piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 59091712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).