[2-methoxy-4-[(Z)-[[(1R,2S)-2-phenylcyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] acetate

C20H20N2O4 — CID 7434611

IUPAC[2-methoxy-4-[(Z)-[[(1R,2S)-2-phenylcyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] acetate
SMILESCOc1cc(/C=N\NC(=O)[C@@H]2C[C@@H]2c2ccccc2)ccc1OC(C)=O
InChIInChI=1S/C20H20N2O4/c1-13(23)26-18-9-8-14(10-19(18)25-2)12-21-22-20(24)17-11-16(17)15-6-4-3-5-7-15/h3-10,12,16-17H,11H2,1-2H3,(H,22,24)/b21-12-/t16-,17-/m1/s1
InChIKeyPHGZIPOMAWNUQL-SJJRUYGKSA-N
MW352.39 g/mol
LogP2.87
Rot. Bonds6

About [2-methoxy-4-[(Z)-[[(1R,2S)-2-phenylcyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] acetate

[2-methoxy-4-[(Z)-[[(1R,2S)-2-phenylcyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] acetate (PubChem CID 7434611) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[[(1R,2S)-2-phenylcyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[[(1R,2S)-2-phenylcyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] acetate
PubChem CID7434611
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name[2-methoxy-4-[(Z)-[[(1R,2S)-2-phenylcyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] acetate
SMILESCOc1cc(/C=N\NC(=O)[C@@H]2C[C@@H]2c2ccccc2)ccc1OC(C)=O
InChIInChI=1S/C20H20N2O4/c1-13(23)26-18-9-8-14(10-19(18)25-2)12-21-22-20(24)17-11-16(17)15-6-4-3-5-7-15/h3-10,12,16-17H,11H2,1-2H3,(H,22,24)/b21-12-/t16-,17-/m1/s1
InChIKeyPHGZIPOMAWNUQL-SJJRUYGKSA-N
XLogP2.87
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.87
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135472421
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 5144254
trans-(1S,2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6588159
[4-[(Z)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] acetate
CID 5419986
trans-(1S,2S)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 5394841
[2-methoxy-4-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] acetate
CID 932190
N-[(3,4-dibromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6736120
[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 1008577
[2-methoxy-4-[[(4-phenylbenzoyl)hydrazinylidene]methyl]phenyl] acetate
CID 1008575
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 6968783
trans-(1R,2R)-N-[(Z)-(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6552897
cis-(1R,2S)-N-[(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 129440063

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[[(1R,2S)-2-phenylcyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[(Z)-[[(1R,2S)-2-phenylcyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] acetate (CID 7434611) is [2-methoxy-4-[(Z)-[[(1R,2S)-2-phenylcyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[[(1R,2S)-2-phenylcyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[(Z)-[[(1R,2S)-2-phenylcyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] acetate is COc1cc(/C=N\NC(=O)[C@@H]2C[C@@H]2c2ccccc2)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-[(Z)-[[(1R,2S)-2-phenylcyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] acetate?
The InChIKey is PHGZIPOMAWNUQL-SJJRUYGKSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13(23)26-18-9-8-14(10-19(18)25-2)12-21-22-20(24)17-11-16(17)15-6-4-3-5-7-15/h3-10,12,16-17H,11H2,1-2H3,(H,22,24)/b21-12-/t16-,17-/m1/s1.
What are the key properties of [2-methoxy-4-[(Z)-[[(1R,2S)-2-phenylcyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] acetate?
[2-methoxy-4-[(Z)-[[(1R,2S)-2-phenylcyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] acetate has a molecular weight of 352.39 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-[[(1R,2S)-2-phenylcyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 7434611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).