4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-pentoxyphenyl)methylideneamino]benzamide

C26H27ClN2O3 — CID 56693862

IUPAC4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-pentoxyphenyl)methylideneamino]benzamide
SMILESCCCCCOc1ccccc1/C=N/NC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H27ClN2O3/c1-2-3-6-17-31-25-8-5-4-7-22(25)18-28-29-26(30)21-11-15-24(16-12-21)32-19-20-9-13-23(27)14-10-20/h4-5,7-16,18H,2-3,6,17,19H2,1H3,(H,29,30)/b28-18+
InChIKeyMVPQFYVCPOCPAH-MTDXEUNCSA-N
MW450.97 g/mol
LogP6.25
Rot. Bonds11

About 4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-pentoxyphenyl)methylideneamino]benzamide

4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-pentoxyphenyl)methylideneamino]benzamide (PubChem CID 56693862) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-pentoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-pentoxyphenyl)methylideneamino]benzamide
PubChem CID56693862
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC Name4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-pentoxyphenyl)methylideneamino]benzamide
SMILESCCCCCOc1ccccc1/C=N/NC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H27ClN2O3/c1-2-3-6-17-31-25-8-5-4-7-22(25)18-28-29-26(30)21-11-15-24(16-12-21)32-19-20-9-13-23(27)14-10-20/h4-5,7-16,18H,2-3,6,17,19H2,1H3,(H,29,30)/b28-18+
InChIKeyMVPQFYVCPOCPAH-MTDXEUNCSA-N
XLogP6.25
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-hexoxyphenyl)methylideneamino]benzamide
CID 6321755
N-[(Z)-(2-butoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methoxy]benzamide
CID 6163914
methyl 4-[[2-[(E)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 51060766
4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6321753
4-[(4-chlorophenyl)methoxy]-N-[(Z)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6051853
N-[2-[(2E)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 51061291
N-[(2-pentoxyphenyl)methylideneamino]benzamide
CID 5219776
N-[(E)-(2-butoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 110338477
2-(4-chlorophenyl)-N-[(Z)-(2-heptoxyphenyl)methylideneamino]acetamide
CID 110515792
N-[[2-(4-chlorophenoxy)phenyl]methylideneamino]-4-[(3,4-dichlorophenyl)methoxy]benzamide
CID 3801472
4-chloro-N-[(5-chloro-2-octoxyphenyl)methylideneamino]benzamide
CID 3312356
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6046963

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-pentoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-pentoxyphenyl)methylideneamino]benzamide (CID 56693862) is 4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-pentoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-pentoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-pentoxyphenyl)methylideneamino]benzamide is CCCCCOc1ccccc1/C=N/NC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-pentoxyphenyl)methylideneamino]benzamide?
The InChIKey is MVPQFYVCPOCPAH-MTDXEUNCSA-N. The full InChI is InChI=1S/C26H27ClN2O3/c1-2-3-6-17-31-25-8-5-4-7-22(25)18-28-29-26(30)21-11-15-24(16-12-21)32-19-20-9-13-23(27)14-10-20/h4-5,7-16,18H,2-3,6,17,19H2,1H3,(H,29,30)/b28-18+.
What are the key properties of 4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-pentoxyphenyl)methylideneamino]benzamide?
4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-pentoxyphenyl)methylideneamino]benzamide has a molecular weight of 450.97 g/mol, XLogP of 6.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-pentoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 56693862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).