N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-naphthalen-1-ylacetamide

C28H24BrIN2O3 — CID 126261909

IUPACN-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-naphthalen-1-ylacetamide
SMILESCCOc1cc(/C=N\NC(=O)Cc2cccc3ccccc23)cc(I)c1OCc1ccc(Br)cc1
InChIInChI=1S/C28H24BrIN2O3/c1-2-34-26-15-20(14-25(30)28(26)35-18-19-10-12-23(29)13-11-19)17-31-32-27(33)16-22-8-5-7-21-6-3-4-9-24(21)22/h3-15,17H,2,16,18H2,1H3,(H,32,33)/b31-17-
InChIKeyMVCRMQBRNGVMMG-LJUMEUDFSA-N
MW643.32 g/mol
LogP6.88
Rot. Bonds9

About N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-naphthalen-1-ylacetamide

N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-naphthalen-1-ylacetamide (PubChem CID 126261909) has the molecular formula C28H24BrIN2O3 and a molecular weight of 643.32 g/mol. Its IUPAC name is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-naphthalen-1-ylacetamide
PubChem CID126261909
Molecular FormulaC28H24BrIN2O3
Molecular Weight643.32 g/mol
Exact Mass642.00
IUPAC NameN-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-naphthalen-1-ylacetamide
SMILESCCOc1cc(/C=N\NC(=O)Cc2cccc3ccccc23)cc(I)c1OCc1ccc(Br)cc1
InChIInChI=1S/C28H24BrIN2O3/c1-2-34-26-15-20(14-25(30)28(26)35-18-19-10-12-23(29)13-11-19)17-31-32-27(33)16-22-8-5-7-21-6-3-4-9-24(21)22/h3-15,17H,2,16,18H2,1H3,(H,32,33)/b31-17-
InChIKeyMVCRMQBRNGVMMG-LJUMEUDFSA-N
XLogP6.88
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.32
LogP ≤ 56.88
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-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 126262498
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126156321
2-(4-bromophenyl)-N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 99665428
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 3466078
2-(3,4-dimethylphenyl)-N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 6137985
N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 6281145
N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 126177873
2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 126364397
2-(4-bromophenyl)-N-[(Z)-(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19061261
ethyl 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 98050703
N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126239386
N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126369937

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-naphthalen-1-ylacetamide (CID 126261909) is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-naphthalen-1-ylacetamide is CCOc1cc(/C=N\NC(=O)Cc2cccc3ccccc23)cc(I)c1OCc1ccc(Br)cc1.
What is the InChIKey of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-naphthalen-1-ylacetamide?
The InChIKey is MVCRMQBRNGVMMG-LJUMEUDFSA-N. The full InChI is InChI=1S/C28H24BrIN2O3/c1-2-34-26-15-20(14-25(30)28(26)35-18-19-10-12-23(29)13-11-19)17-31-32-27(33)16-22-8-5-7-21-6-3-4-9-24(21)22/h3-15,17H,2,16,18H2,1H3,(H,32,33)/b31-17-.
What are the key properties of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-naphthalen-1-ylacetamide?
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-naphthalen-1-ylacetamide has a molecular weight of 643.32 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 126261909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).