6-amino-5-fluoro-7-methoxy-8-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-benzodioxine-2,3-dione

C20H20FNO8 — CID 169091137

IUPAC6-amino-5-fluoro-7-methoxy-8-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-benzodioxine-2,3-dione
SMILESCOc1cc(CCc2c(OC)c(N)c(F)c3oc(=O)c(=O)oc23)cc(OC)c1OC
InChIInChI=1S/C20H20FNO8/c1-25-11-7-9(8-12(26-2)17(11)28-4)5-6-10-15(27-3)14(22)13(21)18-16(10)29-19(23)20(24)30-18/h7-8H,5-6,22H2,1-4H3
InChIKeyNTDVYVPRDRCKTO-UHFFFAOYSA-N
MW421.38 g/mol
LogP2.29
Rot. Bonds7

About 6-amino-5-fluoro-7-methoxy-8-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-benzodioxine-2,3-dione

6-amino-5-fluoro-7-methoxy-8-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-benzodioxine-2,3-dione (PubChem CID 169091137) has the molecular formula C20H20FNO8 and a molecular weight of 421.38 g/mol. Its IUPAC name is 6-amino-5-fluoro-7-methoxy-8-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-benzodioxine-2,3-dione.

Molecular Properties

Compound Name6-amino-5-fluoro-7-methoxy-8-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-benzodioxine-2,3-dione
PubChem CID169091137
Molecular FormulaC20H20FNO8
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Name6-amino-5-fluoro-7-methoxy-8-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-benzodioxine-2,3-dione
SMILESCOc1cc(CCc2c(OC)c(N)c(F)c3oc(=O)c(=O)oc23)cc(OC)c1OC
InChIInChI=1S/C20H20FNO8/c1-25-11-7-9(8-12(26-2)17(11)28-4)5-6-10-15(27-3)14(22)13(21)18-16(10)29-19(23)20(24)30-18/h7-8H,5-6,22H2,1-4H3
InChIKeyNTDVYVPRDRCKTO-UHFFFAOYSA-N
XLogP2.29
TPSA123.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-amino-5-fluoro-7-methoxy-8-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-benzodioxine-2,3-dione with MolForge

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Related Compounds

[3-amino-2-[(1R)-cyclohexa-2,4-dien-1-yl]-4,6-dimethoxy-5-methylphenyl] acetate;carbon monoxide;iron
CID 135051424
4-(3-Amino-4-methoxyphenyl)-6,7,8-trimethoxychromen-2-one
CID 71505127
phenyl N-(1,3,6,7-tetramethoxy-9H-xanthen-4-yl)sulfamate
CID 141167772
(4-Acetyloxy-5-amino-2-methoxy-3-methylphenyl) acetate
CID 174497146
(3-Amino-2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxy-5-methylphenyl) acetate;carbon monoxide;iron
CID 11812287
(3-Amino-2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxy-5-methylphenyl) acetate
CID 11812288
[5-Amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate;carbon monoxide;iron
CID 11826833
[5-Amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate
CID 11826834
6-(2-Methoxy-4-methylphenoxy)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 28412199
6-(3-Ethylphenoxy)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 28412304
6-[(3-Methoxyphenyl)methoxy]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 28412306
CID 57362880
CID 57362880

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-fluoro-7-methoxy-8-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-benzodioxine-2,3-dione?
The IUPAC name of 6-amino-5-fluoro-7-methoxy-8-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-benzodioxine-2,3-dione (CID 169091137) is 6-amino-5-fluoro-7-methoxy-8-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-benzodioxine-2,3-dione.
What is the SMILES notation for 6-amino-5-fluoro-7-methoxy-8-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-benzodioxine-2,3-dione?
The canonical SMILES for 6-amino-5-fluoro-7-methoxy-8-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-benzodioxine-2,3-dione is COc1cc(CCc2c(OC)c(N)c(F)c3oc(=O)c(=O)oc23)cc(OC)c1OC.
What is the InChIKey of 6-amino-5-fluoro-7-methoxy-8-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-benzodioxine-2,3-dione?
The InChIKey is NTDVYVPRDRCKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO8/c1-25-11-7-9(8-12(26-2)17(11)28-4)5-6-10-15(27-3)14(22)13(21)18-16(10)29-19(23)20(24)30-18/h7-8H,5-6,22H2,1-4H3.
What are the key properties of 6-amino-5-fluoro-7-methoxy-8-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-benzodioxine-2,3-dione?
6-amino-5-fluoro-7-methoxy-8-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-benzodioxine-2,3-dione has a molecular weight of 421.38 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-fluoro-7-methoxy-8-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-benzodioxine-2,3-dione is sourced from PubChem (CID 169091137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).