methyl 2-[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate

C18H18N2O4 — CID 4036375

IUPACmethyl 2-[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C=NNC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C18H18N2O4/c1-13-4-3-5-15(10-13)18(22)20-19-11-14-6-8-16(9-7-14)24-12-17(21)23-2/h3-11H,12H2,1-2H3,(H,20,22)
InChIKeyFKZZSZHGDUCBKY-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.31
Rot. Bonds6

About methyl 2-[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 4036375) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl 2-[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID4036375
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Namemethyl 2-[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C=NNC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C18H18N2O4/c1-13-4-3-5-15(10-13)18(22)20-19-11-14-6-8-16(9-7-14)24-12-17(21)23-2/h3-11H,12H2,1-2H3,(H,20,22)
InChIKeyFKZZSZHGDUCBKY-UHFFFAOYSA-N
XLogP2.31
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(E)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 25250592
methyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3728315
methyl 2-[4-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 94833156
methyl 2-[4-[(E)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 133169409
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-methylbenzamide
CID 136852017
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-methylbenzamide
CID 135400409
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-3-methoxybenzamide
CID 5412030
propan-2-yl 2-[4-[(Z)-[(3-iodobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126193130
3-methyl-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5394581
[4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 4244003
[4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3526997
3-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzamide
CID 5341360

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate (CID 4036375) is methyl 2-[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(C=NNC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of methyl 2-[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is FKZZSZHGDUCBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-13-4-3-5-15(10-13)18(22)20-19-11-14-6-8-16(9-7-14)24-12-17(21)23-2/h3-11H,12H2,1-2H3,(H,20,22).
What are the key properties of methyl 2-[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 326.35 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 4036375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).