ethyl 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate

C21H22BrIN2O5 — CID 98050703

IUPACethyl 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(/C=N\NC(=O)Cc2ccc(Br)cc2)cc1OCC
InChIInChI=1S/C21H22BrIN2O5/c1-3-28-18-10-15(9-17(23)21(18)30-13-20(27)29-4-2)12-24-25-19(26)11-14-5-7-16(22)8-6-14/h5-10,12H,3-4,11,13H2,1-2H3,(H,25,26)/b24-12-
InChIKeyKUVLRXJPDADMMX-MSXFZWOLSA-N
MW589.22 g/mol
LogP4.09
Rot. Bonds10

About ethyl 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate

ethyl 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate (PubChem CID 98050703) has the molecular formula C21H22BrIN2O5 and a molecular weight of 589.22 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
PubChem CID98050703
Molecular FormulaC21H22BrIN2O5
Molecular Weight589.22 g/mol
Exact Mass587.98
IUPAC Nameethyl 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(/C=N\NC(=O)Cc2ccc(Br)cc2)cc1OCC
InChIInChI=1S/C21H22BrIN2O5/c1-3-28-18-10-15(9-17(23)21(18)30-13-20(27)29-4-2)12-24-25-19(26)11-14-5-7-16(22)8-6-14/h5-10,12H,3-4,11,13H2,1-2H3,(H,25,26)/b24-12-
InChIKeyKUVLRXJPDADMMX-MSXFZWOLSA-N
XLogP4.09
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.22
LogP ≤ 54.09
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'}

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Related Compounds

N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126156321
ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126227618
methyl 2-[4-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 92657956
N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 6072446
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 126261909
ethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3312863
ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 3924316
2-(4-bromoanilino)-N-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]acetamide
CID 126368878
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 93066684
N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-ethylphenyl)acetamide
CID 137180791
2-(4-bromophenyl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 135579428
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061311

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate (CID 98050703) is ethyl 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate is CCOC(=O)COc1c(I)cc(/C=N\NC(=O)Cc2ccc(Br)cc2)cc1OCC.
What is the InChIKey of ethyl 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?
The InChIKey is KUVLRXJPDADMMX-MSXFZWOLSA-N. The full InChI is InChI=1S/C21H22BrIN2O5/c1-3-28-18-10-15(9-17(23)21(18)30-13-20(27)29-4-2)12-24-25-19(26)11-14-5-7-16(22)8-6-14/h5-10,12H,3-4,11,13H2,1-2H3,(H,25,26)/b24-12-.
What are the key properties of ethyl 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?
ethyl 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate has a molecular weight of 589.22 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate is sourced from PubChem (CID 98050703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).