1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-methoxypropan-2-one

C20H21NO6 — CID 148982106

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-methoxypropan-2-one
SMILESCOc1ccc(/C=N/CC(=O)C(OC)c2ccc3c(c2)OCCO3)cc1O
InChIInChI=1S/C20H21NO6/c1-24-17-5-3-13(9-15(17)22)11-21-12-16(23)20(25-2)14-4-6-18-19(10-14)27-8-7-26-18/h3-6,9-11,20,22H,7-8,12H2,1-2H3/b21-11+
InChIKeyPVYAORTYSDRLNR-SRZZPIQSSA-N
MW371.39 g/mol
LogP2.55
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-methoxypropan-2-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-methoxypropan-2-one (PubChem CID 148982106) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-methoxypropan-2-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-methoxypropan-2-one
PubChem CID148982106
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-methoxypropan-2-one
SMILESCOc1ccc(/C=N/CC(=O)C(OC)c2ccc3c(c2)OCCO3)cc1O
InChIInChI=1S/C20H21NO6/c1-24-17-5-3-13(9-15(17)22)11-21-12-16(23)20(25-2)14-4-6-18-19(10-14)27-8-7-26-18/h3-6,9-11,20,22H,7-8,12H2,1-2H3/b21-11+
InChIKeyPVYAORTYSDRLNR-SRZZPIQSSA-N
XLogP2.55
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-2-oxopropyl]iminomethyl]-2-fluorobenzonitrile
CID 158184106
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 68553144
3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one
CID 149223316
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;3-[(3,4-dimethoxyphenyl)methylideneamino]-1-methoxy-1-phenylpropan-2-one;iodomethane
CID 172947796
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid
CID 116769366
3-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one
CID 157353011
3-[(4-chloro-3,5-dimethoxyphenyl)methylideneamino]-1-methoxy-1-(4-pyrrolidin-1-ylphenyl)propan-2-one
CID 159848895
1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
CID 14794258
2-[1,3-benzodioxol-5-yl-(3-hydroxy-4-methoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)butanoic acid
CID 78118741
N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2246597
N-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6252469
2-methoxy-5-[(E)-morpholin-4-yliminomethyl]phenol
CID 6903171

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-methoxypropan-2-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-methoxypropan-2-one (CID 148982106) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-methoxypropan-2-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-methoxypropan-2-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-methoxypropan-2-one is COc1ccc(/C=N/CC(=O)C(OC)c2ccc3c(c2)OCCO3)cc1O.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-methoxypropan-2-one?
The InChIKey is PVYAORTYSDRLNR-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H21NO6/c1-24-17-5-3-13(9-15(17)22)11-21-12-16(23)20(25-2)14-4-6-18-19(10-14)27-8-7-26-18/h3-6,9-11,20,22H,7-8,12H2,1-2H3/b21-11+.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-methoxypropan-2-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-methoxypropan-2-one has a molecular weight of 371.39 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-methoxypropan-2-one is sourced from PubChem (CID 148982106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).