4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide

C30H22ClFN4O2 — CID 51061043

IUPAC4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H22ClFN4O2/c31-25-12-6-21(7-13-25)20-38-28-16-10-23(11-17-28)30(37)34-33-18-24-19-36(27-4-2-1-3-5-27)35-29(24)22-8-14-26(32)15-9-22/h1-19H,20H2,(H,34,37)/b33-18+
InChIKeyOWUKEBFNGSRBBY-DPNNOFEESA-N
MW524.98 g/mol
LogP6.67
Rot. Bonds8

About 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide

4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (PubChem CID 51061043) has the molecular formula C30H22ClFN4O2 and a molecular weight of 524.98 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
PubChem CID51061043
Molecular FormulaC30H22ClFN4O2
Molecular Weight524.98 g/mol
Exact Mass524.14
IUPAC Name4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H22ClFN4O2/c31-25-12-6-21(7-13-25)20-38-28-16-10-23(11-17-28)30(37)34-33-18-24-19-36(27-4-2-1-3-5-27)35-29(24)22-8-14-26(32)15-9-22/h1-19H,20H2,(H,34,37)/b33-18+
InChIKeyOWUKEBFNGSRBBY-DPNNOFEESA-N
XLogP6.67
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.98
LogP ≤ 56.67
H-Bond Donors ≤ 51
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 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (CID 51061043) is 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is OWUKEBFNGSRBBY-DPNNOFEESA-N. The full InChI is InChI=1S/C30H22ClFN4O2/c31-25-12-6-21(7-13-25)20-38-28-16-10-23(11-17-28)30(37)34-33-18-24-19-36(27-4-2-1-3-5-27)35-29(24)22-8-14-26(32)15-9-22/h1-19H,20H2,(H,34,37)/b33-18+.
What are the key properties of 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 524.98 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 51061043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).