propan-2-yl 2-[4-[(Z)-[(3-iodobenzoyl)hydrazinylidene]methyl]phenoxy]acetate

C19H19IN2O4 — CID 126193130

IUPACpropan-2-yl 2-[4-[(Z)-[(3-iodobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc(/C=N\NC(=O)c2cccc(I)c2)cc1
InChIInChI=1S/C19H19IN2O4/c1-13(2)26-18(23)12-25-17-8-6-14(7-9-17)11-21-22-19(24)15-4-3-5-16(20)10-15/h3-11,13H,12H2,1-2H3,(H,22,24)/b21-11-
InChIKeyJBGWXCJBPAZKJH-NHDPSOOVSA-N
MW466.28 g/mol
LogP3.39
Rot. Bonds7

About propan-2-yl 2-[4-[(Z)-[(3-iodobenzoyl)hydrazinylidene]methyl]phenoxy]acetate

propan-2-yl 2-[4-[(Z)-[(3-iodobenzoyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 126193130) has the molecular formula C19H19IN2O4 and a molecular weight of 466.28 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(Z)-[(3-iodobenzoyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(Z)-[(3-iodobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID126193130
Molecular FormulaC19H19IN2O4
Molecular Weight466.28 g/mol
Exact Mass466.04
IUPAC Namepropan-2-yl 2-[4-[(Z)-[(3-iodobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc(/C=N\NC(=O)c2cccc(I)c2)cc1
InChIInChI=1S/C19H19IN2O4/c1-13(2)26-18(23)12-25-17-8-6-14(7-9-17)11-21-22-19(24)15-4-3-5-16(20)10-15/h3-11,13H,12H2,1-2H3,(H,22,24)/b21-11-
InChIKeyJBGWXCJBPAZKJH-NHDPSOOVSA-N
XLogP3.39
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.28
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(E)-(4-ethoxyphenyl)methylideneamino]-3-iodobenzamide
CID 5332284
propan-2-yl 2-[4-[(Z)-[(2-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 6148234
methyl 2-[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 4036375
N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-iodobenzamide
CID 94847954
methyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3728315
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-3-methoxybenzamide
CID 5412030
2-[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 5154612
3-chloro-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 5456482
propan-2-yl 2-[4-[(3-ethoxyphenyl)iminomethyl]phenoxy]acetate
CID 126191295
propan-2-yl 2-[4-[(3-hydroxyphenyl)iminomethyl]phenoxy]acetate
CID 126195598
3-iodo-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5499709
propan-2-yl 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 3965917

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(Z)-[(3-iodobenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of propan-2-yl 2-[4-[(Z)-[(3-iodobenzoyl)hydrazinylidene]methyl]phenoxy]acetate (CID 126193130) is propan-2-yl 2-[4-[(Z)-[(3-iodobenzoyl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[(Z)-[(3-iodobenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[4-[(Z)-[(3-iodobenzoyl)hydrazinylidene]methyl]phenoxy]acetate is CC(C)OC(=O)COc1ccc(/C=N\NC(=O)c2cccc(I)c2)cc1.
What is the InChIKey of propan-2-yl 2-[4-[(Z)-[(3-iodobenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is JBGWXCJBPAZKJH-NHDPSOOVSA-N. The full InChI is InChI=1S/C19H19IN2O4/c1-13(2)26-18(23)12-25-17-8-6-14(7-9-17)11-21-22-19(24)15-4-3-5-16(20)10-15/h3-11,13H,12H2,1-2H3,(H,22,24)/b21-11-.
What are the key properties of propan-2-yl 2-[4-[(Z)-[(3-iodobenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
propan-2-yl 2-[4-[(Z)-[(3-iodobenzoyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 466.28 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(Z)-[(3-iodobenzoyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126193130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).