2-[(4-chlorophenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide

C33H29ClN4O3 — CID 51061060

IUPAC2-[(4-chlorophenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H29ClN4O3/c1-2-20-40-29-18-14-25(15-19-29)32-26(22-38(37-32)28-8-4-3-5-9-28)21-35-36-33(39)30-10-6-7-11-31(30)41-23-24-12-16-27(34)17-13-24/h3-19,21-22H,2,20,23H2,1H3,(H,36,39)/b35-21+
InChIKeyHQAHTNUNJFLCNV-XICOUIIWSA-N
MW565.07 g/mol
LogP7.32
Rot. Bonds11

About 2-[(4-chlorophenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide

2-[(4-chlorophenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide (PubChem CID 51061060) has the molecular formula C33H29ClN4O3 and a molecular weight of 565.07 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
PubChem CID51061060
Molecular FormulaC33H29ClN4O3
Molecular Weight565.07 g/mol
Exact Mass564.19
IUPAC Name2-[(4-chlorophenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H29ClN4O3/c1-2-20-40-29-18-14-25(15-19-29)32-26(22-38(37-32)28-8-4-3-5-9-28)21-35-36-33(39)30-10-6-7-11-31(30)41-23-24-12-16-27(34)17-13-24/h3-19,21-22H,2,20,23H2,1H3,(H,36,39)/b35-21+
InChIKeyHQAHTNUNJFLCNV-XICOUIIWSA-N
XLogP7.32
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.07
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[(4-chlorophenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 2-[(4-chlorophenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide (CID 51061060) is 2-[(4-chlorophenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 2-[(4-chlorophenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is HQAHTNUNJFLCNV-XICOUIIWSA-N. The full InChI is InChI=1S/C33H29ClN4O3/c1-2-20-40-29-18-14-25(15-19-29)32-26(22-38(37-32)28-8-4-3-5-9-28)21-35-36-33(39)30-10-6-7-11-31(30)41-23-24-12-16-27(34)17-13-24/h3-19,21-22H,2,20,23H2,1H3,(H,36,39)/b35-21+.
What are the key properties of 2-[(4-chlorophenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?
2-[(4-chlorophenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 565.07 g/mol, XLogP of 7.32, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 51061060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).