N-[6-(2-hydroxy-3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide

C22H21NO7 — CID 163032476

IUPACN-[6-(2-hydroxy-3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide
SMILESCOc1cc(-c2ccc3cc4c(cc3c2N(C)C=O)OCO4)c(O)c(OC)c1OC
InChIInChI=1S/C22H21NO7/c1-23(10-24)19-13(6-5-12-7-16-17(8-14(12)19)30-11-29-16)15-9-18(26-2)21(27-3)22(28-4)20(15)25/h5-10,25H,11H2,1-4H3
InChIKeyORAKNMZTGLWYPZ-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.56
Rot. Bonds6

About N-[6-(2-hydroxy-3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide

N-[6-(2-hydroxy-3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide (PubChem CID 163032476) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is N-[6-(2-hydroxy-3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide.

Molecular Properties

Compound NameN-[6-(2-hydroxy-3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide
PubChem CID163032476
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC NameN-[6-(2-hydroxy-3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide
SMILESCOc1cc(-c2ccc3cc4c(cc3c2N(C)C=O)OCO4)c(O)c(OC)c1OC
InChIInChI=1S/C22H21NO7/c1-23(10-24)19-13(6-5-12-7-16-17(8-14(12)19)30-11-29-16)15-9-18(26-2)21(27-3)22(28-4)20(15)25/h5-10,25H,11H2,1-4H3
InChIKeyORAKNMZTGLWYPZ-UHFFFAOYSA-N
XLogP3.56
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[6-(6-propan-2-yloxy-1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxol-5-yl]formamide
CID 15765167
N-[6-(7-hydroxy-2-methyl-1-benzofuran-4-yl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide
CID 10044989
6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde
CID 39234088
4,5,6-trimethoxy-18,20-dioxa-11-azapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,13,15,17(21)-octaene-10,12-dione
CID 77461232
3-methoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-4-ol
CID 101444899
17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol
CID 58033344
1,2-dimethoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
CID 144759738
6-(4-hydroxy-2-methoxyphenyl)furo[2,3-f][1,3]benzodioxole-7-carbaldehyde
CID 11529700
5-(3,4,5-trimethoxyphenyl)-[1,3]dioxolo[4,5-g]isochromen-7-one
CID 11100364
4-(1,3-benzodioxol-5-yl)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one
CID 54329762
(13S)-1,2,4-trimethoxy-12-methyl-13-[[(13R)-1,2,4-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
CID 163070816
4-[2-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)ethenyl]-2-methoxyphenol
CID 76514522

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-hydroxy-3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide?
The IUPAC name of N-[6-(2-hydroxy-3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide (CID 163032476) is N-[6-(2-hydroxy-3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide.
What is the SMILES notation for N-[6-(2-hydroxy-3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide?
The canonical SMILES for N-[6-(2-hydroxy-3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide is COc1cc(-c2ccc3cc4c(cc3c2N(C)C=O)OCO4)c(O)c(OC)c1OC.
What is the InChIKey of N-[6-(2-hydroxy-3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide?
The InChIKey is ORAKNMZTGLWYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7/c1-23(10-24)19-13(6-5-12-7-16-17(8-14(12)19)30-11-29-16)15-9-18(26-2)21(27-3)22(28-4)20(15)25/h5-10,25H,11H2,1-4H3.
What are the key properties of N-[6-(2-hydroxy-3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide?
N-[6-(2-hydroxy-3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide has a molecular weight of 411.41 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-hydroxy-3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide is sourced from PubChem (CID 163032476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).