phenyl (1Z)-N-[2-(5-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isochromen-5-yl)acetyl]methanehydrazonate

C20H20N2O5 — CID 102122094

IUPACphenyl (1Z)-N-[2-(5-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isochromen-5-yl)acetyl]methanehydrazonate
SMILESCC1(CC(=O)N/N=C\Oc2ccccc2)OCCc2cc3c(cc21)OCO3
InChIInChI=1S/C20H20N2O5/c1-20(11-19(23)22-21-12-24-15-5-3-2-4-6-15)16-10-18-17(25-13-26-18)9-14(16)7-8-27-20/h2-6,9-10,12H,7-8,11,13H2,1H3,(H,22,23)/b21-12-
InChIKeyHEBDCMKJJMGVTH-MTJSOVHGSA-N
MW368.39 g/mol
LogP2.73
Rot. Bonds5

About phenyl (1Z)-N-[2-(5-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isochromen-5-yl)acetyl]methanehydrazonate

phenyl (1Z)-N-[2-(5-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isochromen-5-yl)acetyl]methanehydrazonate (PubChem CID 102122094) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is phenyl (1Z)-N-[2-(5-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isochromen-5-yl)acetyl]methanehydrazonate.

Molecular Properties

Compound Namephenyl (1Z)-N-[2-(5-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isochromen-5-yl)acetyl]methanehydrazonate
PubChem CID102122094
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Namephenyl (1Z)-N-[2-(5-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isochromen-5-yl)acetyl]methanehydrazonate
SMILESCC1(CC(=O)N/N=C\Oc2ccccc2)OCCc2cc3c(cc21)OCO3
InChIInChI=1S/C20H20N2O5/c1-20(11-19(23)22-21-12-24-15-5-3-2-4-6-15)16-10-18-17(25-13-26-18)9-14(16)7-8-27-20/h2-6,9-10,12H,7-8,11,13H2,1H3,(H,22,23)/b21-12-
InChIKeyHEBDCMKJJMGVTH-MTJSOVHGSA-N
XLogP2.73
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

spiro[7,8-dihydro-[1,3]dioxolo[4,5-g]isochromene-5,2'-cyclohexane]-1'-carboxylic acid
CID 10266217
N-[(Z)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 126050102
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide
CID 759290
N-(1,3-benzodioxol-5-yl)-2-(2-phenoxyethylsulfanyl)acetamide
CID 4794988
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide
CID 5332602
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(4-phenoxyphenyl)acetamide
CID 8746165
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 5403100
N-(1,3-benzodioxol-5-yl)-2-(4-phenoxyanilino)acetamide
CID 109010719
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 43879128
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(E)-[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 21370425
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 1368198
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 136713309

Frequently Asked Questions

What is the IUPAC name of phenyl (1Z)-N-[2-(5-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isochromen-5-yl)acetyl]methanehydrazonate?
The IUPAC name of phenyl (1Z)-N-[2-(5-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isochromen-5-yl)acetyl]methanehydrazonate (CID 102122094) is phenyl (1Z)-N-[2-(5-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isochromen-5-yl)acetyl]methanehydrazonate.
What is the SMILES notation for phenyl (1Z)-N-[2-(5-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isochromen-5-yl)acetyl]methanehydrazonate?
The canonical SMILES for phenyl (1Z)-N-[2-(5-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isochromen-5-yl)acetyl]methanehydrazonate is CC1(CC(=O)N/N=C\Oc2ccccc2)OCCc2cc3c(cc21)OCO3.
What is the InChIKey of phenyl (1Z)-N-[2-(5-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isochromen-5-yl)acetyl]methanehydrazonate?
The InChIKey is HEBDCMKJJMGVTH-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-20(11-19(23)22-21-12-24-15-5-3-2-4-6-15)16-10-18-17(25-13-26-18)9-14(16)7-8-27-20/h2-6,9-10,12H,7-8,11,13H2,1H3,(H,22,23)/b21-12-.
What are the key properties of phenyl (1Z)-N-[2-(5-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isochromen-5-yl)acetyl]methanehydrazonate?
phenyl (1Z)-N-[2-(5-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isochromen-5-yl)acetyl]methanehydrazonate has a molecular weight of 368.39 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (1Z)-N-[2-(5-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isochromen-5-yl)acetyl]methanehydrazonate is sourced from PubChem (CID 102122094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).