methyl 2-[2-ethoxy-6-iodo-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate

C20H20IN3O7 — CID 126375860

IUPACmethyl 2-[2-ethoxy-6-iodo-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc(I)c1OCC(=O)OC
InChIInChI=1S/C20H20IN3O7/c1-3-30-17-9-13(8-15(21)20(17)31-12-19(26)29-2)11-22-23-18(25)10-14-6-4-5-7-16(14)24(27)28/h4-9,11H,3,10,12H2,1-2H3,(H,23,25)/b22-11+
InChIKeyFESMIMXNEGBTRQ-SSDVNMTOSA-N
MW541.30 g/mol
LogP2.84
Rot. Bonds10

About methyl 2-[2-ethoxy-6-iodo-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[2-ethoxy-6-iodo-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 126375860) has the molecular formula C20H20IN3O7 and a molecular weight of 541.30 g/mol. Its IUPAC name is methyl 2-[2-ethoxy-6-iodo-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-ethoxy-6-iodo-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID126375860
Molecular FormulaC20H20IN3O7
Molecular Weight541.30 g/mol
Exact Mass541.03
IUPAC Namemethyl 2-[2-ethoxy-6-iodo-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc(I)c1OCC(=O)OC
InChIInChI=1S/C20H20IN3O7/c1-3-30-17-9-13(8-15(21)20(17)31-12-19(26)29-2)11-22-23-18(25)10-14-6-4-5-7-16(14)24(27)28/h4-9,11H,3,10,12H2,1-2H3,(H,23,25)/b22-11+
InChIKeyFESMIMXNEGBTRQ-SSDVNMTOSA-N
XLogP2.84
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126377549
methyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 124553656
N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124549994
2-[2-bromo-6-ethoxy-4-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5200719
N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3413391
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124551020
methyl 2-[4-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 92657956
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3513205
N-[(E)-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126375692
N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378618
N-[(E)-[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126376475
N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124551902

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-ethoxy-6-iodo-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-ethoxy-6-iodo-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 126375860) is methyl 2-[2-ethoxy-6-iodo-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-ethoxy-6-iodo-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-ethoxy-6-iodo-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate is CCOc1cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc(I)c1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-ethoxy-6-iodo-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is FESMIMXNEGBTRQ-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H20IN3O7/c1-3-30-17-9-13(8-15(21)20(17)31-12-19(26)29-2)11-22-23-18(25)10-14-6-4-5-7-16(14)24(27)28/h4-9,11H,3,10,12H2,1-2H3,(H,23,25)/b22-11+.
What are the key properties of methyl 2-[2-ethoxy-6-iodo-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[2-ethoxy-6-iodo-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 541.30 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-ethoxy-6-iodo-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126375860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).