propan-2-yl 2-[4-[(4-iodo-3-methylphenyl)iminomethyl]phenoxy]acetate

C19H20INO3 — CID 126194966

IUPACpropan-2-yl 2-[4-[(4-iodo-3-methylphenyl)iminomethyl]phenoxy]acetate
SMILESCc1cc(/N=C/c2ccc(OCC(=O)OC(C)C)cc2)ccc1I
InChIInChI=1S/C19H20INO3/c1-13(2)24-19(22)12-23-17-7-4-15(5-8-17)11-21-16-6-9-18(20)14(3)10-16/h4-11,13H,12H2,1-3H3/b21-11+
InChIKeyFQRUDJXIQTUZCG-SRZZPIQSSA-N
MW437.28 g/mol
LogP4.68
Rot. Bonds6

About propan-2-yl 2-[4-[(4-iodo-3-methylphenyl)iminomethyl]phenoxy]acetate

propan-2-yl 2-[4-[(4-iodo-3-methylphenyl)iminomethyl]phenoxy]acetate (PubChem CID 126194966) has the molecular formula C19H20INO3 and a molecular weight of 437.28 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(4-iodo-3-methylphenyl)iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(4-iodo-3-methylphenyl)iminomethyl]phenoxy]acetate
PubChem CID126194966
Molecular FormulaC19H20INO3
Molecular Weight437.28 g/mol
Exact Mass437.05
IUPAC Namepropan-2-yl 2-[4-[(4-iodo-3-methylphenyl)iminomethyl]phenoxy]acetate
SMILESCc1cc(/N=C/c2ccc(OCC(=O)OC(C)C)cc2)ccc1I
InChIInChI=1S/C19H20INO3/c1-13(2)24-19(22)12-23-17-7-4-15(5-8-17)11-21-16-6-9-18(20)14(3)10-16/h4-11,13H,12H2,1-3H3/b21-11+
InChIKeyFQRUDJXIQTUZCG-SRZZPIQSSA-N
XLogP4.68
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[4-[(3-hydroxyphenyl)iminomethyl]phenoxy]acetate
CID 126195598
propan-2-yl 2-[4-[(3-ethoxyphenyl)iminomethyl]phenoxy]acetate
CID 126191295
propan-2-yl 2-[4-[(2-bromo-4-methylphenyl)iminomethyl]phenoxy]acetate
CID 126194772
propan-2-yl 2-[4-[(2-hydroxyphenyl)iminomethyl]phenoxy]acetate
CID 126194165
propan-2-yl 2-(4-formylphenoxy)acetate
CID 23274286
propan-2-yl 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 3965917
propan-2-yl 2-[4-[(Z)-[(3-iodobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126193130
methyl 2-[4-[(4-methoxyphenyl)iminomethyl]phenoxy]acetate
CID 94832083
3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 53395726
methyl 2-[4-[(4-bromophenyl)iminomethyl]phenoxy]acetate
CID 3677124
propan-2-yl 2-[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 40988895
2-[4-[(3,4-dimethylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126222360

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(4-iodo-3-methylphenyl)iminomethyl]phenoxy]acetate?
The IUPAC name of propan-2-yl 2-[4-[(4-iodo-3-methylphenyl)iminomethyl]phenoxy]acetate (CID 126194966) is propan-2-yl 2-[4-[(4-iodo-3-methylphenyl)iminomethyl]phenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[(4-iodo-3-methylphenyl)iminomethyl]phenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[4-[(4-iodo-3-methylphenyl)iminomethyl]phenoxy]acetate is Cc1cc(/N=C/c2ccc(OCC(=O)OC(C)C)cc2)ccc1I.
What is the InChIKey of propan-2-yl 2-[4-[(4-iodo-3-methylphenyl)iminomethyl]phenoxy]acetate?
The InChIKey is FQRUDJXIQTUZCG-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H20INO3/c1-13(2)24-19(22)12-23-17-7-4-15(5-8-17)11-21-16-6-9-18(20)14(3)10-16/h4-11,13H,12H2,1-3H3/b21-11+.
What are the key properties of propan-2-yl 2-[4-[(4-iodo-3-methylphenyl)iminomethyl]phenoxy]acetate?
propan-2-yl 2-[4-[(4-iodo-3-methylphenyl)iminomethyl]phenoxy]acetate has a molecular weight of 437.28 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(4-iodo-3-methylphenyl)iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126194966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).