3,4-diethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide

C26H26FIN2O5 — CID 126336688

IUPAC3,4-diethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCc3ccccc3F)c(OC)c2)cc1OCC
InChIInChI=1S/C26H26FIN2O5/c1-4-33-22-11-10-18(14-23(22)34-5-2)26(31)30-29-15-17-12-21(28)25(24(13-17)32-3)35-16-19-8-6-7-9-20(19)27/h6-15H,4-5,16H2,1-3H3,(H,30,31)/b29-15+
InChIKeyBGOMHNCBBLLCHY-WKULSOCRSA-N
MW592.41 g/mol
LogP5.58
Rot. Bonds11

About 3,4-diethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide

3,4-diethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide (PubChem CID 126336688) has the molecular formula C26H26FIN2O5 and a molecular weight of 592.41 g/mol. Its IUPAC name is 3,4-diethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3,4-diethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
PubChem CID126336688
Molecular FormulaC26H26FIN2O5
Molecular Weight592.41 g/mol
Exact Mass592.09
IUPAC Name3,4-diethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCc3ccccc3F)c(OC)c2)cc1OCC
InChIInChI=1S/C26H26FIN2O5/c1-4-33-22-11-10-18(14-23(22)34-5-2)26(31)30-29-15-17-12-21(28)25(24(13-17)32-3)35-16-19-8-6-7-9-20(19)27/h6-15H,4-5,16H2,1-3H3,(H,30,31)/b29-15+
InChIKeyBGOMHNCBBLLCHY-WKULSOCRSA-N
XLogP5.58
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.41
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 3,4-diethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126330932
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126332037
N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126332084
3-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126061952
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 126317583
3-ethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126326419
N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126322864
3-ethoxy-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 126320076
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126323803
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126321202
3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 126329810
4-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 126329471

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?
The IUPAC name of 3,4-diethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide (CID 126336688) is 3,4-diethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for 3,4-diethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for 3,4-diethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide is CCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCc3ccccc3F)c(OC)c2)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?
The InChIKey is BGOMHNCBBLLCHY-WKULSOCRSA-N. The full InChI is InChI=1S/C26H26FIN2O5/c1-4-33-22-11-10-18(14-23(22)34-5-2)26(31)30-29-15-17-12-21(28)25(24(13-17)32-3)35-16-19-8-6-7-9-20(19)27/h6-15H,4-5,16H2,1-3H3,(H,30,31)/b29-15+.
What are the key properties of 3,4-diethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?
3,4-diethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 592.41 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 126336688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).