methyl 2-[4-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate

C22H25IN2O5 — CID 92657956

IUPACmethyl 2-[4-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
SMILESCCOc1cc(/C=N\NC(=O)Cc2ccc(C)cc2C)cc(I)c1OCC(=O)OC
InChIInChI=1S/C22H25IN2O5/c1-5-29-19-10-16(9-18(23)22(19)30-13-21(27)28-4)12-24-25-20(26)11-17-7-6-14(2)8-15(17)3/h6-10,12H,5,11,13H2,1-4H3,(H,25,26)/b24-12-
InChIKeyYWKINEBIVIIHMQ-MSXFZWOLSA-N
MW524.36 g/mol
LogP3.55
Rot. Bonds9

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

methyl 2-[4-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate (PubChem CID 92657956) has the molecular formula C22H25IN2O5 and a molecular weight of 524.36 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
PubChem CID92657956
Molecular FormulaC22H25IN2O5
Molecular Weight524.36 g/mol
Exact Mass524.08
IUPAC Namemethyl 2-[4-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
SMILESCCOc1cc(/C=N\NC(=O)Cc2ccc(C)cc2C)cc(I)c1OCC(=O)OC
InChIInChI=1S/C22H25IN2O5/c1-5-29-19-10-16(9-18(23)22(19)30-13-21(27)28-4)12-24-25-20(26)11-17-7-6-14(2)8-15(17)3/h6-10,12H,5,11,13H2,1-4H3,(H,25,26)/b24-12-
InChIKeyYWKINEBIVIIHMQ-MSXFZWOLSA-N
XLogP3.55
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.36
LogP ≤ 53.55
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

ethyl 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 98050703
methyl 2-[2-ethoxy-6-iodo-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126375860
2-(2,4-dimethylphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 133144025
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 99944891
ethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3312863
methyl 2-[2-bromo-4-[[[3-(2,4-dimethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 5233149
N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 6072446
ethyl 2-[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 5227195
2-(2,4-dimethylphenyl)-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 133144043
2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 126364397
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 99944614
2-(2,4-dimethylphenyl)-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 133145358

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?
The IUPAC name of methyl 2-[4-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate (CID 92657956) is methyl 2-[4-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate is CCOc1cc(/C=N\NC(=O)Cc2ccc(C)cc2C)cc(I)c1OCC(=O)OC.
What is the InChIKey of methyl 2-[4-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?
The InChIKey is YWKINEBIVIIHMQ-MSXFZWOLSA-N. The full InChI is InChI=1S/C22H25IN2O5/c1-5-29-19-10-16(9-18(23)22(19)30-13-21(27)28-4)12-24-25-20(26)11-17-7-6-14(2)8-15(17)3/h6-10,12H,5,11,13H2,1-4H3,(H,25,26)/b24-12-.
What are the key properties of methyl 2-[4-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?
methyl 2-[4-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate has a molecular weight of 524.36 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate is sourced from PubChem (CID 92657956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).