3-[(4-fluorobenzoyl)amino]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]benzamide

C27H22FN3O5 — CID 17047964

IUPAC3-[(4-fluorobenzoyl)amino]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]benzamide
SMILESCOc1ccc(COc2ccc(/C=N/NC(=O)c3cccc(NC(=O)c4ccc(F)cc4)c3)o2)cc1
InChIInChI=1S/C27H22FN3O5/c1-34-23-11-5-18(6-12-23)17-35-25-14-13-24(36-25)16-29-31-27(33)20-3-2-4-22(15-20)30-26(32)19-7-9-21(28)10-8-19/h2-16H,17H2,1H3,(H,30,32)(H,31,33)/b29-16+
InChIKeyAYECFZXLLOMGPW-MUFRIFMGSA-N
MW487.49 g/mol
LogP5.02
Rot. Bonds9

About 3-[(4-fluorobenzoyl)amino]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]benzamide

3-[(4-fluorobenzoyl)amino]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]benzamide (PubChem CID 17047964) has the molecular formula C27H22FN3O5 and a molecular weight of 487.49 g/mol. Its IUPAC name is 3-[(4-fluorobenzoyl)amino]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-[(4-fluorobenzoyl)amino]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]benzamide
PubChem CID17047964
Molecular FormulaC27H22FN3O5
Molecular Weight487.49 g/mol
Exact Mass487.15
IUPAC Name3-[(4-fluorobenzoyl)amino]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]benzamide
SMILESCOc1ccc(COc2ccc(/C=N/NC(=O)c3cccc(NC(=O)c4ccc(F)cc4)c3)o2)cc1
InChIInChI=1S/C27H22FN3O5/c1-34-23-11-5-18(6-12-23)17-35-25-14-13-24(36-25)16-29-31-27(33)20-3-2-4-22(15-20)30-26(32)19-7-9-21(28)10-8-19/h2-16H,17H2,1H3,(H,30,32)(H,31,33)/b29-16+
InChIKeyAYECFZXLLOMGPW-MUFRIFMGSA-N
XLogP5.02
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.49
LogP ≤ 55.02
H-Bond Donors ≤ 52
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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Related Compounds

2-chloro-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]benzamide
CID 17047941
2-bromo-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]benzamide
CID 17047939
3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]benzoic acid
CID 139501079
3-[(4-fluorobenzoyl)amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 136746485
3-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135957362
N-hydroxy-4-[[3-[(4-methoxybenzoyl)amino]phenoxy]methyl]benzamide
CID 153407823
N-[(E)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126338184
4-[(4-fluorobenzoyl)amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 86809552
N-[(E)-(4-fluorophenyl)methylideneamino]-4-methoxybenzamide
CID 6870619
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 573095
3-[(4-fluorobenzoyl)amino]-N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]benzamide
CID 86809541
3-[(4-ethoxybenzoyl)amino]-N-(4-methoxyphenyl)benzamide
CID 1228510

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorobenzoyl)amino]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]benzamide?
The IUPAC name of 3-[(4-fluorobenzoyl)amino]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]benzamide (CID 17047964) is 3-[(4-fluorobenzoyl)amino]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-[(4-fluorobenzoyl)amino]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]benzamide?
The canonical SMILES for 3-[(4-fluorobenzoyl)amino]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]benzamide is COc1ccc(COc2ccc(/C=N/NC(=O)c3cccc(NC(=O)c4ccc(F)cc4)c3)o2)cc1.
What is the InChIKey of 3-[(4-fluorobenzoyl)amino]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]benzamide?
The InChIKey is AYECFZXLLOMGPW-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H22FN3O5/c1-34-23-11-5-18(6-12-23)17-35-25-14-13-24(36-25)16-29-31-27(33)20-3-2-4-22(15-20)30-26(32)19-7-9-21(28)10-8-19/h2-16H,17H2,1H3,(H,30,32)(H,31,33)/b29-16+.
What are the key properties of 3-[(4-fluorobenzoyl)amino]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]benzamide?
3-[(4-fluorobenzoyl)amino]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]benzamide has a molecular weight of 487.49 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorobenzoyl)amino]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 17047964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).