[5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate;carbon monoxide;iron

C21H23FeNO8 — CID 11826833

IUPAC[5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate;carbon monoxide;iron
SMILESCOC1=CC(c2c(N)c(OC)c(C)c(OC)c2OC(C)=O)CC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C18H23NO5.3CO.Fe/c1-10-16(22-4)15(19)14(12-7-6-8-13(9-12)21-3)18(17(10)23-5)24-11(2)20;3*1-2;/h6,8-9,12H,7,19H2,1-5H3;;;;
InChIKeyDDTKZQJQGAYMOD-UHFFFAOYSA-N
MW473.26 g/mol
LogP2.98
Rot. Bonds5

About [5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate;carbon monoxide;iron

[5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate;carbon monoxide;iron (PubChem CID 11826833) has the molecular formula C21H23FeNO8 and a molecular weight of 473.26 g/mol. Its IUPAC name is [5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate;carbon monoxide;iron.

Molecular Properties

Compound Name[5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate;carbon monoxide;iron
PubChem CID11826833
Molecular FormulaC21H23FeNO8
Molecular Weight473.26 g/mol
Exact Mass473.08
IUPAC Name[5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate;carbon monoxide;iron
SMILESCOC1=CC(c2c(N)c(OC)c(C)c(OC)c2OC(C)=O)CC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C18H23NO5.3CO.Fe/c1-10-16(22-4)15(19)14(12-7-6-8-13(9-12)21-3)18(17(10)23-5)24-11(2)20;3*1-2;/h6,8-9,12H,7,19H2,1-5H3;;;;
InChIKeyDDTKZQJQGAYMOD-UHFFFAOYSA-N
XLogP2.98
TPSA139.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.26
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate;carbon monoxide;iron with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Amino-5-fluoro-7-methoxy-8-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-benzodioxine-2,3-dione
CID 169091137
5-Amino-2,4-dimethoxy-6-(3-methoxyphenyl)-3-methylphenol
CID 166514338
[3-amino-2-[(1S)-cyclohexa-2,4-dien-1-yl]-6-methoxy-4,5-dimethylphenyl] acetate;carbon monoxide;iron
CID 135047931
[3-amino-2-[(1R)-cyclohexa-2,4-dien-1-yl]-4,6-dimethoxy-5-methylphenyl] acetate;carbon monoxide;iron
CID 135051424
2,4-Dimethoxy-3,6-dimethyl-5-methylperoxyaniline
CID 141954242
5-Amino-2,4-dimethoxy-3-methyl-6-phenylphenol
CID 166514340
[5-Acetamido-2,4-dimethoxy-6-(3-methoxyphenyl)-3-methylphenyl] acetate
CID 172145251
(5-Acetamido-2,4-dimethoxy-3-methyl-6-phenylphenyl) acetate
CID 172145257
(4-Acetyloxy-5-amino-2-methoxy-3-methylphenyl) acetate
CID 174497146
2,3,4,5-Tetramethoxy-6-phenylaniline
CID 174664153
5-Amino-2,4-dimethoxy-3-methyl-6-prop-2-enylphenol
CID 10857078
N-(2,4-dimethoxy-3-methyl-5-phenylmethoxy-6-prop-2-enylphenyl)acetamide
CID 11046471

Frequently Asked Questions

What is the IUPAC name of [5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate;carbon monoxide;iron?
The IUPAC name of [5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate;carbon monoxide;iron (CID 11826833) is [5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate;carbon monoxide;iron.
What is the SMILES notation for [5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate;carbon monoxide;iron?
The canonical SMILES for [5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate;carbon monoxide;iron is COC1=CC(c2c(N)c(OC)c(C)c(OC)c2OC(C)=O)CC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of [5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate;carbon monoxide;iron?
The InChIKey is DDTKZQJQGAYMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5.3CO.Fe/c1-10-16(22-4)15(19)14(12-7-6-8-13(9-12)21-3)18(17(10)23-5)24-11(2)20;3*1-2;/h6,8-9,12H,7,19H2,1-5H3;;;;.
What are the key properties of [5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate;carbon monoxide;iron?
[5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate;carbon monoxide;iron has a molecular weight of 473.26 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate;carbon monoxide;iron is sourced from PubChem (CID 11826833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).