N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

C28H24FIN2O3 — CID 126239386

IUPACN-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESCCOc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc(I)c1OCc1ccc2ccccc2c1
InChIInChI=1S/C28H24FIN2O3/c1-2-34-26-15-21(17-31-32-27(33)16-19-8-11-24(29)12-9-19)14-25(30)28(26)35-18-20-7-10-22-5-3-4-6-23(22)13-20/h3-15,17H,2,16,18H2,1H3,(H,32,33)/b31-17+
InChIKeyRTGQENMUUZCLMM-KBVAKVRCSA-N
MW582.41 g/mol
LogP6.25
Rot. Bonds9

About N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 126239386) has the molecular formula C28H24FIN2O3 and a molecular weight of 582.41 g/mol. Its IUPAC name is N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
PubChem CID126239386
Molecular FormulaC28H24FIN2O3
Molecular Weight582.41 g/mol
Exact Mass582.08
IUPAC NameN-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESCCOc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc(I)c1OCc1ccc2ccccc2c1
InChIInChI=1S/C28H24FIN2O3/c1-2-34-26-15-21(17-31-32-27(33)16-19-8-11-24(29)12-9-19)14-25(30)28(26)35-18-20-7-10-22-5-3-4-6-23(22)13-20/h3-15,17H,2,16,18H2,1H3,(H,32,33)/b31-17+
InChIKeyRTGQENMUUZCLMM-KBVAKVRCSA-N
XLogP6.25
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.41
LogP ≤ 56.25
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)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126226811
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126156321
N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126363332
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 126261909
N-[(E)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126250456
2-(3,4-dimethylphenyl)-N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 6137985
1-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-ethylthiourea
CID 126378055
5-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193677
2-(4-fluorophenyl)-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126258117
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126238706
N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 6072446
N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126367547

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (CID 126239386) is N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is CCOc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc(I)c1OCc1ccc2ccccc2c1.
What is the InChIKey of N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The InChIKey is RTGQENMUUZCLMM-KBVAKVRCSA-N. The full InChI is InChI=1S/C28H24FIN2O3/c1-2-34-26-15-21(17-31-32-27(33)16-19-8-11-24(29)12-9-19)14-25(30)28(26)35-18-20-7-10-22-5-3-4-6-23(22)13-20/h3-15,17H,2,16,18H2,1H3,(H,32,33)/b31-17+.
What are the key properties of N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 582.41 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126239386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).