N-[(E)-[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-phenylmethoxybenzamide

C28H21FI2N2O3 — CID 19657824

IUPACN-[(E)-[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-phenylmethoxybenzamide
SMILESO=C(N/N=C/c1cc(I)cc(I)c1OCc1ccccc1F)c1ccccc1OCc1ccccc1
InChIInChI=1S/C28H21FI2N2O3/c29-24-12-6-4-10-20(24)18-36-27-21(14-22(30)15-25(27)31)16-32-33-28(34)23-11-5-7-13-26(23)35-17-19-8-2-1-3-9-19/h1-16H,17-18H2,(H,33,34)/b32-16+
InChIKeyMAILOXJLFWQVNM-KPGMTVGESA-N
MW706.29 g/mol
LogP6.96
Rot. Bonds9

About N-[(E)-[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-phenylmethoxybenzamide

N-[(E)-[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-phenylmethoxybenzamide (PubChem CID 19657824) has the molecular formula C28H21FI2N2O3 and a molecular weight of 706.29 g/mol. Its IUPAC name is N-[(E)-[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-phenylmethoxybenzamide
PubChem CID19657824
Molecular FormulaC28H21FI2N2O3
Molecular Weight706.29 g/mol
Exact Mass705.96
IUPAC NameN-[(E)-[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-phenylmethoxybenzamide
SMILESO=C(N/N=C/c1cc(I)cc(I)c1OCc1ccccc1F)c1ccccc1OCc1ccccc1
InChIInChI=1S/C28H21FI2N2O3/c29-24-12-6-4-10-20(24)18-36-27-21(14-22(30)15-25(27)31)16-32-33-28(34)23-11-5-7-13-26(23)35-17-19-8-2-1-3-9-19/h1-16H,17-18H2,(H,33,34)/b32-16+
InChIKeyMAILOXJLFWQVNM-KPGMTVGESA-N
XLogP6.96
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.29
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide
CID 19657831
N-[(E)-(3,5-diiodo-4-methoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657766
N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126330932
3-ethoxy-N-[(E)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126322808
2-iodo-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6285866
2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 19657624
N-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-[(2,4-dichlorophenyl)methoxy]benzamide
CID 19657611
4-chloro-N-[(Z)-[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide
CID 126197816
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657919
N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide
CID 19657830
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657891
N-[(E)-(2-bromo-5-phenylmethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 6874271

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-phenylmethoxybenzamide?
The IUPAC name of N-[(E)-[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-phenylmethoxybenzamide (CID 19657824) is N-[(E)-[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-phenylmethoxybenzamide.
What is the SMILES notation for N-[(E)-[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-phenylmethoxybenzamide?
The canonical SMILES for N-[(E)-[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-phenylmethoxybenzamide is O=C(N/N=C/c1cc(I)cc(I)c1OCc1ccccc1F)c1ccccc1OCc1ccccc1.
What is the InChIKey of N-[(E)-[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-phenylmethoxybenzamide?
The InChIKey is MAILOXJLFWQVNM-KPGMTVGESA-N. The full InChI is InChI=1S/C28H21FI2N2O3/c29-24-12-6-4-10-20(24)18-36-27-21(14-22(30)15-25(27)31)16-32-33-28(34)23-11-5-7-13-26(23)35-17-19-8-2-1-3-9-19/h1-16H,17-18H2,(H,33,34)/b32-16+.
What are the key properties of N-[(E)-[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-phenylmethoxybenzamide?
N-[(E)-[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-phenylmethoxybenzamide has a molecular weight of 706.29 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-phenylmethoxybenzamide is sourced from PubChem (CID 19657824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).